CID 3281440

Nsc644769

Structural Information

Molecular Formula
C10H10N8O4
SMILES
C1=CC(=CC=C1NC(=O)C(=O)NN2C(=NN=C2N)N)[N+](=O)[O-]
InChI
InChI=1S/C10H10N8O4/c11-9-14-15-10(12)17(9)16-8(20)7(19)13-5-1-3-6(4-2-5)18(21)22/h1-4H,(H2,11,14)(H2,12,15)(H,13,19)(H,16,20)
InChIKey
XPVWWKWSWSNNOB-UHFFFAOYSA-N
Compound name
N'-(3,5-diamino-1,2,4-triazol-4-yl)-N-(4-nitrophenyl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0825 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.08978 157.6
[M+Na]+ 329.07172 162.7
[M-H]- 305.07522 161.3
[M+NH4]+ 324.11632 167.3
[M+K]+ 345.04566 156.5
[M+H-H2O]+ 289.07976 152.1
[M+HCOO]- 351.08070 182.9
[M+CH3COO]- 365.09635 204.1
[M+Na-2H]- 327.05717 164.7
[M]+ 306.08195 152.2
[M]- 306.08305 152.2
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.