CID 135499624

Carbamic acid, (3-cyano-6-methyl-1,4-dioxido-2-quinoxalinyl)-, ethyl ester

Structural Information

Molecular Formula
C13H12N4O4
SMILES
CCOC(=O)NC1=[N+](C2=C(C=C(C=C2)C)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C13H12N4O4/c1-3-21-13(18)15-12-11(7-14)16(19)10-6-8(2)4-5-9(10)17(12)20/h4-6H,3H2,1-2H3,(H,15,18)
InChIKey
KKWGBLRWBPIGCR-UHFFFAOYSA-N
Compound name
ethyl N-(3-cyano-6-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 171.7
[M+Na]+ 311.07507 180.8
[M-H]- 287.07857 170.8
[M+NH4]+ 306.11967 181.7
[M+K]+ 327.04901 168.2
[M+H-H2O]+ 271.08311 165.7
[M+HCOO]- 333.08405 186.6
[M+CH3COO]- 347.09970 197.7
[M+Na-2H]- 309.06052 178.4
[M]+ 288.08530 164.6
[M]- 288.08640 164.6
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.