PubChemLite - 4-[[2-[[5-bromo-4-(4-cyclopropyl-2-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid (C24H20BrClN4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2C(=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)O)Cl

InChI

InChI=1S/C24H20BrClN4O4S2/c1-13-10-18(14-6-7-14)16-4-2-3-5-17(16)22(13)30-23(25)28-29-24(30)35-12-21(31)27-20-9-8-15(11-19(20)26)36(32,33)34/h2-5,8-11,14H,6-7,12H2,1H3,(H,27,31)(H,32,33,34)

InChIKey

VLSZZHUGDMYOHU-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropyl-2-methylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzenesulfonic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	606.98708	203.6
[M+Na]+	628.96902	217.8
[M-H]-	604.97252	214.9
[M+NH4]+	624.01362	207.0
[M+K]+	644.94296	201.9
[M+H-H2O]+	588.97706	204.2
[M+HCOO]-	650.97800	208.0
[M+CH3COO]-	664.99365	213.2
[M+Na-2H]-	626.95447	206.8
[M]+	605.97925	231.1
[M]-	605.98035	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.98708

203.6

[M+Na]+

628.96902

217.8

[M-H]-

604.97252

214.9

[M+NH4]+

624.01362

207.0

[M+K]+

644.94296

201.9

[M+H-H2O]+

588.97706

204.2

[M+HCOO]-

650.97800

208.0

[M+CH3COO]-

664.99365

213.2

[M+Na-2H]-

626.95447

206.8

[M]+

605.97925

231.1

[M]-

605.98035

231.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[2-[[5-bromo-4-(4-cyclopropyl-2-methyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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