CID 979795

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

Structural Information

Molecular Formula
C23H19ClN4O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4Cl
InChI
InChI=1S/C23H19ClN4O2S/c1-30-18-13-11-16(12-14-18)25-21(29)15-31-23-27-26-22(19-9-5-6-10-20(19)24)28(23)17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,25,29)
InChIKey
GTZPOCNZDNAERW-UHFFFAOYSA-N
Compound name
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09174 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09902 204.7
[M+Na]+ 473.08096 213.5
[M-H]- 449.08446 214.1
[M+NH4]+ 468.12556 212.1
[M+K]+ 489.05490 205.2
[M+H-H2O]+ 433.08900 193.6
[M+HCOO]- 495.08994 216.6
[M+CH3COO]- 509.10559 213.3
[M+Na-2H]- 471.06641 204.0
[M]+ 450.09119 210.6
[M]- 450.09229 210.6
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.