CID 684474

Chembl3809713

Structural Information

Molecular Formula
C16H14N4OS
SMILES
C1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C16H14N4OS/c21-14(17-13-9-5-2-6-10-13)11-22-16-18-15(19-20-16)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,21)(H,18,19,20)
InChIKey
QIXAJGKXBNMVDN-UHFFFAOYSA-N
Compound name
N-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

310.08884 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 168.7
[M+Na]+ 333.07806 176.2
[M-H]- 309.08156 173.6
[M+NH4]+ 328.12266 180.3
[M+K]+ 349.05200 169.4
[M+H-H2O]+ 293.08610 159.2
[M+HCOO]- 355.08704 184.9
[M+CH3COO]- 369.10269 178.7
[M+Na-2H]- 331.06351 171.3
[M]+ 310.08829 168.5
[M]- 310.08939 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe