CID 1124619

Brn 5146693

Structural Information

Molecular Formula
C21H17N5OS
SMILES
C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C21H17N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-22-14-12-16)26(21)18-9-5-2-6-10-18/h1-14H,15H2,(H,23,27)
InChIKey
DIAXBBNLCLLGBB-UHFFFAOYSA-N
Compound name
N-phenyl-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.1154 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.12268 188.9
[M+Na]+ 410.10462 196.8
[M-H]- 386.10812 196.8
[M+NH4]+ 405.14922 196.2
[M+K]+ 426.07856 188.8
[M+H-H2O]+ 370.11266 177.3
[M+HCOO]- 432.11360 204.7
[M+CH3COO]- 446.12925 197.7
[M+Na-2H]- 408.09007 191.1
[M]+ 387.11485 190.2
[M]- 387.11595 190.2
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

No patent data available for this compound.