PubChemLite - 4-[[2-[[5-bromo-4-(4-cyclopropyl-7-methoxy-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzenesulfonic acid (C24H20BrClN4O5S2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CC(=C2C=C1)C3CC3)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)S(=O)(=O)O)Cl

InChI

InChI=1S/C24H20BrClN4O5S2/c1-35-14-4-6-17-16(13-2-3-13)7-9-21(18(17)10-14)30-23(25)28-29-24(30)36-12-22(31)27-20-8-5-15(11-19(20)26)37(32,33)34/h4-11,13H,2-3,12H2,1H3,(H,27,31)(H,32,33,34)

InChIKey

IKDNYANOCDJJMK-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropyl-7-methoxynaphthalen-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]+	622.98198	205.8
[M+Na]+	644.96392	219.3
[M-H]-	620.96742	216.9
[M+NH4]+	640.00852	208.3
[M+K]+	660.93786	204.1
[M+H-H2O]+	604.97196	206.3
[M+HCOO]-	666.97290	210.2
[M+CH3COO]-	680.98855	215.0
[M+Na-2H]-	642.94937	209.4
[M]+	621.97415	234.3
[M]-	621.97525	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.98198

205.8

[M+Na]+

644.96392

219.3

[M-H]-

620.96742

216.9

[M+NH4]+

640.00852

208.3

[M+K]+

660.93786

204.1

[M+H-H2O]+

604.97196

206.3

[M+HCOO]-

666.97290

210.2

[M+CH3COO]-

680.98855

215.0

[M+Na-2H]-

642.94937

209.4

[M]+

621.97415

234.3

[M]-

621.97525

234.3

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-7-methoxy-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

Patent stripe