CID 135433841

Nsc719371

Structural Information

Molecular Formula
C13H12N4O4
SMILES
CC(C)OC(=O)NC1=[N+](C2=CC=CC=C2[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C13H12N4O4/c1-8(2)21-13(18)15-12-11(7-14)16(19)9-5-3-4-6-10(9)17(12)20/h3-6,8H,1-2H3,(H,15,18)
InChIKey
JCDCTVGKRAQFBH-UHFFFAOYSA-N
Compound name
propan-2-yl N-(3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.08585 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.09313 171.6
[M+Na]+ 311.07507 179.7
[M-H]- 287.07857 170.3
[M+NH4]+ 306.11967 181.3
[M+K]+ 327.04901 167.4
[M+H-H2O]+ 271.08311 165.5
[M+HCOO]- 333.08405 185.6
[M+CH3COO]- 347.09970 197.2
[M+Na-2H]- 309.06052 177.8
[M]+ 288.08530 163.5
[M]- 288.08640 163.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.