CID 1980240

578001-81-7

Structural Information

Molecular Formula
C24H19ClN4O4S
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C24H19ClN4O4S/c1-33-20-12-4-15(5-13-20)22-27-28-24(29(22)19-10-6-17(25)7-11-19)34-14-21(30)26-18-8-2-16(3-9-18)23(31)32/h2-13H,14H2,1H3,(H,26,30)(H,31,32)
InChIKey
QVGANIUHCQZWEG-UHFFFAOYSA-N
Compound name
4-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

494.08154 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.08882 214.3
[M+Na]+ 517.07076 229.0
[M+NH4]+ 512.11536 219.4
[M+K]+ 533.04470 221.7
[M-H]- 493.07426 219.9
[M+Na-2H]- 515.05621 223.3
[M]+ 494.08099 218.6
[M]- 494.08209 218.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.