CID 135456757

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

Structural Information

Molecular Formula
C14H14N4O4
SMILES
CC1=CC2=C(C=C1)[N+](=C(C(=[N+]2[O-])C#N)NC(=O)OC(C)C)[O-]
InChI
InChI=1S/C14H14N4O4/c1-8(2)22-14(19)16-13-12(7-15)17(20)11-6-9(3)4-5-10(11)18(13)21/h4-6,8H,1-3H3,(H,16,19)
InChIKey
LNJWXQZQMNBUPK-UHFFFAOYSA-N
Compound name
propan-2-yl N-(3-cyano-6-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.1015 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10878 175.8
[M+Na]+ 325.09072 184.2
[M-H]- 301.09422 174.7
[M+NH4]+ 320.13532 185.2
[M+K]+ 341.06466 171.8
[M+H-H2O]+ 285.09876 169.8
[M+HCOO]- 347.09970 189.5
[M+CH3COO]- 361.11535 200.8
[M+Na-2H]- 323.07617 181.0
[M]+ 302.10095 168.3
[M]- 302.10205 168.3
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.