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]+ 232.11929 150.1
[M+Na]+ 254.10123 157.2
[M-H]- 230.10473 152.8
[M+NH4]+ 249.14583 164.7
[M+K]+ 270.07517 153.7
[M+H-H2O]+ 214.10927 140.4
[M+HCOO]- 276.11021 173.3
[M+CH3COO]- 290.12586 192.9
[M+Na-2H]- 252.08668 155.6
[M]+ 231.11146 148.5
[M]- 231.11256 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.