CID 3012515

Chembl174636

Structural Information

Molecular Formula
C15H16N2O4
SMILES
CC1=CC2=C(C=C1C)[N+](=O)C(=C(N2[O-])CC=C)C(=O)OC
InChI
InChI=1S/C15H16N2O4/c1-5-6-11-14(15(18)21-4)17(20)13-8-10(3)9(2)7-12(13)16(11)19/h5,7-8H,1,6H2,2-4H3
InChIKey
MBPIUFXCUBMUEF-UHFFFAOYSA-N
Compound name
methyl 6,7-dimethyl-4-oxido-1-oxo-3-prop-2-enylquinoxalin-1-ium-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.111 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11828 164.7
[M+Na]+ 311.10022 175.7
[M-H]- 287.10372 166.5
[M+NH4]+ 306.14482 178.7
[M+K]+ 327.07416 166.8
[M+H-H2O]+ 271.10826 161.9
[M+HCOO]- 333.10920 183.7
[M+CH3COO]- 347.12485 195.0
[M+Na-2H]- 309.08567 169.6
[M]+ 288.11045 167.7
[M]- 288.11155 167.7
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.