CID 3466331

539809-55-7

Structural Information

Molecular Formula
C24H21Cl2N5OS
SMILES
CC1=CC=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)CNC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H21Cl2N5OS/c1-16-7-5-6-10-21(16)28-23(32)15-33-24-30-29-22(31(24)18-8-3-2-4-9-18)14-27-17-11-12-19(25)20(26)13-17/h2-13,27H,14-15H2,1H3,(H,28,32)
InChIKey
HRKABOVRORJUDY-UHFFFAOYSA-N
Compound name
2-[[5-[(3,4-dichloroanilino)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

497.08438 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.09166 217.7
[M+Na]+ 520.07360 233.9
[M+NH4]+ 515.11820 224.7
[M+K]+ 536.04754 223.3
[M-H]- 496.07710 225.4
[M+Na-2H]- 518.05905 228.0
[M]+ 497.08383 223.3
[M]- 497.08493 223.3
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.