CID 3057114

1h-1,2,4-triazole, 5-(p-acetamidophenyl)-3-amino-, hydrate

Structural Information

Molecular Formula
C10H11N5O
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC(=NN2)N
InChI
InChI=1S/C10H11N5O/c1-6(16)12-8-4-2-7(3-5-8)9-13-10(11)15-14-9/h2-5H,1H3,(H,12,16)(H3,11,13,14,15)
InChIKey
IQSSSIISFULBIM-UHFFFAOYSA-N
Compound name
N-[4-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.09636 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.103636 146.9
[M+Na]+ 240.085578 155.0
[M-H]- 216.089084 148.9
[M+NH4]+ 235.130183 161.7
[M+K]+ 256.059518 150.8
[M+H-H2O]+ 200.093620 138.0
[M+HCOO]- 262.094561 169.0
[M+CH3COO]- 276.110211 188.7
[M+Na-2H]- 238.071026 151.6
[M]+ 217.09581142 143.6
[M]- 217.09690858 143.6
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.