CID 1887668

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C23H17Cl3N4OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17Cl3N4OS/c1-14-2-9-18(10-3-14)30-22(15-4-6-16(24)7-5-15)28-29-23(30)32-13-21(31)27-20-11-8-17(25)12-19(20)26/h2-12H,13H2,1H3,(H,27,31)
InChIKey
XSNSXADZOPSTMT-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.01886 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.02614 212.1
[M+Na]+ 525.00808 222.6
[M-H]- 501.01158 219.9
[M+NH4]+ 520.05268 218.9
[M+K]+ 540.98202 213.3
[M+H-H2O]+ 485.01612 202.0
[M+HCOO]- 547.01706 213.2
[M+CH3COO]- 561.03271 219.6
[M+Na-2H]- 522.99353 208.2
[M]+ 502.01831 219.1
[M]- 502.01941 219.1
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.