CID 135503695

Carbamic acid, (6,7-dichloro-3-cyano-1,4-dioxido-2-quinoxalinyl)-, 1-methylethyl ester

Structural Information

Molecular Formula
C13H10Cl2N4O4
SMILES
CC(C)OC(=O)NC1=[N+](C2=CC(=C(C=C2[N+](=C1C#N)[O-])Cl)Cl)[O-]
InChI
InChI=1S/C13H10Cl2N4O4/c1-6(2)23-13(20)17-12-11(5-16)18(21)9-3-7(14)8(15)4-10(9)19(12)22/h3-4,6H,1-2H3,(H,17,20)
InChIKey
XUDKUDOHNZZYLO-UHFFFAOYSA-N
Compound name
propan-2-yl N-(6,7-dichloro-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

356.0079 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.01518 183.4
[M+Na]+ 378.99712 192.8
[M-H]- 355.00062 181.3
[M+NH4]+ 374.04172 192.0
[M+K]+ 394.97106 179.2
[M+H-H2O]+ 339.00516 179.6
[M+HCOO]- 401.00610 188.9
[M+CH3COO]- 415.02175 206.4
[M+Na-2H]- 376.98257 187.0
[M]+ 356.00735 178.9
[M]- 356.00845 178.9
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.