PubChemLite - 4-[[2-[[5-bromo-4-(4-cyclopropyl-2,6-dimethyl-phenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoic acid (C22H20BrClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1N2C(=NN=C2Br)SCC(=O)NC3=C(C=C(C=C3)C(=O)O)Cl)C)C4CC4

InChI

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

InChIKey

FKVWXBXLNZWJOY-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-cyclopropyl-2,6-dimethylphenyl)-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	199.4
[M+Na]+	557.00202	212.6
[M-H]-	533.00552	210.4
[M+NH4]+	552.04662	204.1
[M+K]+	572.97596	196.3
[M+H-H2O]+	517.01006	198.0
[M+HCOO]-	579.01100	207.9
[M+CH3COO]-	593.02665	209.4
[M+Na-2H]-	554.98747	197.1
[M]+	534.01225	225.1
[M]-	534.01335	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.02008

199.4

[M+Na]+

557.00202

212.6

[M-H]-

533.00552

210.4

[M+NH4]+

552.04662

204.1

[M+K]+

572.97596

196.3

[M+H-H2O]+

517.01006

198.0

[M+HCOO]-

579.01100

207.9

[M+CH3COO]-

593.02665

209.4

[M+Na-2H]-

554.98747

197.1

[M]+

534.01225

225.1

[M]-

534.01335

225.1

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-2,6-dimethyl-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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