CID 3012501

Chembl175496

Structural Information

Molecular Formula
C14H16N2O4
SMILES
CCC1=C([N+](=O)C2=C(N1[O-])C=C(C(=C2)C)C)C(=O)OC
InChI
InChI=1S/C14H16N2O4/c1-5-10-13(14(17)20-4)16(19)12-7-9(3)8(2)6-11(12)15(10)18/h6-7H,5H2,1-4H3
InChIKey
CMIWPVNBAPKQGS-UHFFFAOYSA-N
Compound name
methyl 3-ethyl-6,7-dimethyl-4-oxido-1-oxoquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.111 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11828 161.2
[M+Na]+ 299.10022 172.4
[M-H]- 275.10372 163.2
[M+NH4]+ 294.14482 175.8
[M+K]+ 315.07416 164.3
[M+H-H2O]+ 259.10826 158.6
[M+HCOO]- 321.10920 180.4
[M+CH3COO]- 335.12485 192.9
[M+Na-2H]- 297.08567 166.6
[M]+ 276.11045 164.6
[M]- 276.11155 164.6
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.