CID 135493469

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

Structural Information

Molecular Formula
C13H11ClN4O4
SMILES
CC(C)OC(=O)NC1=[N+](C2=C(C=C(C=C2)Cl)[N+](=C1C#N)[O-])[O-]
InChI
InChI=1S/C13H11ClN4O4/c1-7(2)22-13(19)16-12-11(6-15)17(20)10-5-8(14)3-4-9(10)18(12)21/h3-5,7H,1-2H3,(H,16,19)
InChIKey
PXWGBIDSTDTIGB-UHFFFAOYSA-N
Compound name
propan-2-yl N-(6-chloro-3-cyano-1,4-dioxidoquinoxaline-1,4-diium-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.04688 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05416 177.8
[M+Na]+ 345.03610 186.7
[M-H]- 321.03960 176.3
[M+NH4]+ 340.08070 187.1
[M+K]+ 361.01004 173.5
[M+H-H2O]+ 305.04414 172.8
[M+HCOO]- 367.04508 187.7
[M+CH3COO]- 381.06073 201.5
[M+Na-2H]- 343.02155 182.8
[M]+ 322.04633 171.8
[M]- 322.04743 171.8
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.