CID 3768579

Nsc641244

Structural Information

Molecular Formula
C11H8N8O4
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C#N)NC(=O)C(=O)NC2=NNC(=N2)N
InChI
InChI=1S/C11H8N8O4/c12-4-5-3-6(19(22)23)1-2-7(5)14-8(20)9(21)15-11-16-10(13)17-18-11/h1-3H,(H,14,20)(H4,13,15,16,17,18,21)
InChIKey
GWESTDOSUVAOFA-UHFFFAOYSA-N
Compound name
N'-(5-amino-1H-1,2,4-triazol-3-yl)-N-(2-cyano-4-nitrophenyl)oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.06686 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07414 170.8
[M+Na]+ 339.05608 176.1
[M-H]- 315.05958 170.8
[M+NH4]+ 334.10068 177.7
[M+K]+ 355.03002 170.0
[M+H-H2O]+ 299.06412 157.7
[M+HCOO]- 361.06506 188.7
[M+CH3COO]- 375.08071 211.5
[M+Na-2H]- 337.04153 174.8
[M]+ 316.06631 159.7
[M]- 316.06741 159.7
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.