CID 3012505

Chembl177944

Structural Information

Molecular Formula
C12H11ClN2O4
SMILES
CCC1=C([N+](=O)C2=C(N1[O-])C=CC(=C2)Cl)C(=O)OC
InChI
InChI=1S/C12H11ClN2O4/c1-3-8-11(12(16)19-2)15(18)10-6-7(13)4-5-9(10)14(8)17/h4-6H,3H2,1-2H3
InChIKey
LNNNNZVEWVNAED-UHFFFAOYSA-N
Compound name
methyl 7-chloro-3-ethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.04074 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04802 157.9
[M+Na]+ 305.02996 169.3
[M-H]- 281.03346 159.3
[M+NH4]+ 300.07456 172.6
[M+K]+ 321.00390 160.3
[M+H-H2O]+ 265.03800 156.1
[M+HCOO]- 327.03894 173.1
[M+CH3COO]- 341.05459 189.4
[M+Na-2H]- 303.01541 164.4
[M]+ 282.04019 162.1
[M]- 282.04129 162.1
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.