CID 3733215

539809-59-1

Structural Information

Molecular Formula
C24H21Cl2N5OS
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H21Cl2N5OS/c1-16-6-5-7-18(12-16)28-23(32)15-33-24-30-29-22(31(24)19-8-3-2-4-9-19)14-27-17-10-11-20(25)21(26)13-17/h2-13,27H,14-15H2,1H3,(H,28,32)
InChIKey
AKKLVBMELXNRAU-UHFFFAOYSA-N
Compound name
2-[[5-[(3,4-dichloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.08438 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.09166 214.2
[M+Na]+ 520.07360 222.9
[M-H]- 496.07710 222.9
[M+NH4]+ 515.11820 220.4
[M+K]+ 536.04754 213.2
[M+H-H2O]+ 480.08164 203.4
[M+HCOO]- 542.08258 221.5
[M+CH3COO]- 556.09823 221.6
[M+Na-2H]- 518.05905 212.6
[M]+ 497.08383 220.4
[M]- 497.08493 220.4
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.