CID 1516371

539809-44-4

Structural Information

Molecular Formula
C24H22ClN5OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=CC(=CC=C4)Cl
InChI
InChI=1S/C24H22ClN5OS/c1-17-8-5-6-13-21(17)27-23(31)16-32-24-29-28-22(30(24)20-11-3-2-4-12-20)15-26-19-10-7-9-18(25)14-19/h2-14,26H,15-16H2,1H3,(H,27,31)
InChIKey
PKEOQAAYBCVFQK-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.12335 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.13063 208.2
[M+Na]+ 486.11257 216.0
[M-H]- 462.11607 217.4
[M+NH4]+ 481.15717 214.9
[M+K]+ 502.08651 206.7
[M+H-H2O]+ 446.12061 197.0
[M+HCOO]- 508.12155 220.6
[M+CH3COO]- 522.13720 216.1
[M+Na-2H]- 484.09802 208.1
[M]+ 463.12280 212.7
[M]- 463.12390 212.7
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.