CID 135440613

Carbamic acid, (3-cyano-6-methoxy-1,4-dioxido-2-quinoxalinyl)-, 1-methylethyl ester

Structural Information

Molecular Formula
C14H14N4O5
SMILES
CC(C)OC(=O)NC1=[N+](C2=C(C=C(C=C2)OC)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C14H14N4O5/c1-8(2)23-14(19)16-13-12(7-15)17(20)11-6-9(22-3)4-5-10(11)18(13)21/h4-6,8H,1-3H3,(H,16,19)
InChIKey
FSAAMFCWHUTGET-UHFFFAOYSA-N
Compound name
propan-2-yl N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.0964 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10368 177.9
[M+Na]+ 341.08562 186.1
[M-H]- 317.08912 176.9
[M+NH4]+ 336.13022 186.7
[M+K]+ 357.05956 174.3
[M+H-H2O]+ 301.09366 171.7
[M+HCOO]- 363.09460 191.8
[M+CH3COO]- 377.11025 202.7
[M+Na-2H]- 339.07107 183.5
[M]+ 318.09585 171.6
[M]- 318.09695 171.6
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.