CID 47003075

2-(3-amino-1h-1,2,4-triazol-1-yl)-n-benzylacetamide

Structural Information

Molecular Formula
C11H13N5O
SMILES
C1=CC=C(C=C1)CNC(=O)CN2C=NC(=N2)N
InChI
InChI=1S/C11H13N5O/c12-11-14-8-16(15-11)7-10(17)13-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,12,15)(H,13,17)
InChIKey
KMQJEVYPTAVQNW-UHFFFAOYSA-N
Compound name
2-(3-amino-1,2,4-triazol-1-yl)-N-benzylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.11201 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.119286 150.1
[M+Na]+ 254.101228 157.2
[M-H]- 230.104734 152.8
[M+NH4]+ 249.145833 164.7
[M+K]+ 270.075168 153.7
[M+H-H2O]+ 214.109270 140.4
[M+HCOO]- 276.110211 173.3
[M+CH3COO]- 290.125861 192.9
[M+Na-2H]- 252.086676 155.6
[M]+ 231.11146142 148.5
[M]- 231.11255858 148.5
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.