CID 370962

Nsc644767

Structural Information

Molecular Formula
C12H13N7O3
SMILES
CC(=O)C1=CC(=CC=C1)NC(=O)C(=O)NN2C(=NN=C2N)N
InChI
InChI=1S/C12H13N7O3/c1-6(20)7-3-2-4-8(5-7)15-9(21)10(22)18-19-11(13)16-17-12(19)14/h2-5H,1H3,(H2,13,16)(H2,14,17)(H,15,21)(H,18,22)
InChIKey
HXSNUCJXOJGJNU-UHFFFAOYSA-N
Compound name
N-(3-acetylphenyl)-N'-(3,5-diamino-1,2,4-triazol-4-yl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.108 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11528 166.8
[M+Na]+ 326.09722 173.1
[M-H]- 302.10072 170.3
[M+NH4]+ 321.14182 177.7
[M+K]+ 342.07116 170.7
[M+H-H2O]+ 286.10526 156.9
[M+HCOO]- 348.10620 189.9
[M+CH3COO]- 362.12185 212.3
[M+Na-2H]- 324.08267 168.5
[M]+ 303.10745 164.0
[M]- 303.10855 164.0
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.