CID 1887892

N-(2-chloro-4,6-dimethylphenyl)-2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C25H22Cl2N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3Cl)C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H22Cl2N4OS/c1-15-4-10-20(11-5-15)31-24(18-6-8-19(26)9-7-18)29-30-25(31)33-14-22(32)28-23-17(3)12-16(2)13-21(23)27/h4-13H,14H2,1-3H3,(H,28,32)
InChIKey
IBRCJVPVXSDBBU-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.08914 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.09642 217.4
[M+Na]+ 519.07836 228.1
[M-H]- 495.08186 226.7
[M+NH4]+ 514.12296 224.4
[M+K]+ 535.05230 218.3
[M+H-H2O]+ 479.08640 206.9
[M+HCOO]- 541.08734 223.2
[M+CH3COO]- 555.10299 225.4
[M+Na-2H]- 517.06381 212.6
[M]+ 496.08859 225.2
[M]- 496.08969 225.2
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.