PubChemLite - 4-[[2-[[5-bromo-4-(4-cyclopropyl-2-ethyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid (C22H20BrClN4O3S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)C2CC2)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)O)Cl

InChI

InChI=1S/C22H20BrClN4O3S/c1-2-12-9-14(13-3-4-13)6-8-18(12)28-21(23)26-27-22(28)32-11-19(29)25-17-7-5-15(20(30)31)10-16(17)24/h5-10,13H,2-4,11H2,1H3,(H,25,29)(H,30,31)

InChIKey

QYPNXKSFDCYBBZ-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropyl-2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic 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]+	535.02008	198.9
[M+Na]+	557.00202	211.4
[M-H]-	533.00552	209.6
[M+NH4]+	552.04662	203.4
[M+K]+	572.97596	195.3
[M+H-H2O]+	517.01006	197.3
[M+HCOO]-	579.01100	207.5
[M+CH3COO]-	593.02665	208.7
[M+Na-2H]-	554.98747	197.2
[M]+	534.01225	224.3
[M]-	534.01335	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.02008

198.9

[M+Na]+

557.00202

211.4

[M-H]-

533.00552

209.6

[M+NH4]+

552.04662

203.4

[M+K]+

572.97596

195.3

[M+H-H2O]+

517.01006

197.3

[M+HCOO]-

579.01100

207.5

[M+CH3COO]-

593.02665

208.7

[M+Na-2H]-

554.98747

197.2

[M]+

534.01225

224.3

[M]-

534.01335

224.3

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-2-ethyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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