CID 4586830

618441-19-3

Structural Information

Molecular Formula
C24H19ClN4O3S
SMILES
COC(=O)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=CC=C4Cl
InChI
InChI=1S/C24H19ClN4O3S/c1-32-23(31)17-13-11-16(12-14-17)22-27-28-24(29(22)18-7-3-2-4-8-18)33-15-21(30)26-20-10-6-5-9-19(20)25/h2-14H,15H2,1H3,(H,26,30)
InChIKey
FRHAZPDWJGECPH-UHFFFAOYSA-N
Compound name
methyl 4-[5-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.08664 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.09392 210.9
[M+Na]+ 501.07586 218.9
[M-H]- 477.07936 220.5
[M+NH4]+ 496.12046 217.0
[M+K]+ 517.04980 211.2
[M+H-H2O]+ 461.08390 200.0
[M+HCOO]- 523.08484 221.9
[M+CH3COO]- 537.10049 218.9
[M+Na-2H]- 499.06131 209.3
[M]+ 478.08609 217.3
[M]- 478.08719 217.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.