CID 510111

4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

Structural Information

Molecular Formula
C16H15N5OS
SMILES
C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)N
InChI
InChI=1S/C16H15N5OS/c17-14(22)12-8-6-11(7-9-12)10-23-16-20-19-15(21(16)18)13-4-2-1-3-5-13/h1-9H,10,18H2,(H2,17,22)
InChIKey
NOBBERDPXKGLFL-UHFFFAOYSA-N
Compound name
4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.09973 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10701 173.3
[M+Na]+ 348.08895 182.0
[M-H]- 324.09245 179.3
[M+NH4]+ 343.13355 184.6
[M+K]+ 364.06289 175.2
[M+H-H2O]+ 308.09699 163.7
[M+HCOO]- 370.09793 190.6
[M+CH3COO]- 384.11358 183.5
[M+Na-2H]- 346.07440 173.7
[M]+ 325.09918 173.3
[M]- 325.10028 173.3
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.