CID 978971

332907-30-9

Structural Information

Molecular Formula
C23H19ClN4OS
SMILES
C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H19ClN4OS/c24-18-11-13-19(14-12-18)25-22(29)16-30-23-27-26-21(15-17-7-3-1-4-8-17)28(23)20-9-5-2-6-10-20/h1-14H,15-16H2,(H,25,29)
InChIKey
YVKJRZNFJXJRIH-UHFFFAOYSA-N
Compound name
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0968 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10408 201.0
[M+Na]+ 457.08602 209.4
[M-H]- 433.08952 210.0
[M+NH4]+ 452.13062 209.0
[M+K]+ 473.05996 200.3
[M+H-H2O]+ 417.09406 189.9
[M+HCOO]- 479.09500 212.8
[M+CH3COO]- 493.11065 209.6
[M+Na-2H]- 455.07147 200.9
[M]+ 434.09625 205.2
[M]- 434.09735 205.2
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.