CID 1516767

539809-72-8

Structural Information

Molecular Formula
C25H24ClN5O2S
SMILES
CC1=C(C=CC=C1Cl)NCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC(=CC=C4)OC
InChI
InChI=1S/C25H24ClN5O2S/c1-17-21(26)12-7-13-22(17)27-15-23-29-30-25(31(23)19-9-4-3-5-10-19)34-16-24(32)28-18-8-6-11-20(14-18)33-2/h3-14,27H,15-16H2,1-2H3,(H,28,32)
InChIKey
XICUVMAGMISQMZ-UHFFFAOYSA-N
Compound name
2-[[5-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.1339 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.14118 217.9
[M+Na]+ 516.12312 233.0
[M+NH4]+ 511.16772 224.1
[M+K]+ 532.09706 223.6
[M-H]- 492.12662 225.4
[M+Na-2H]- 514.10857 228.0
[M]+ 493.13335 222.9
[M]- 493.13445 222.9
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.