CID 3074506

2-(carboxymethyl)-6,7-dimethoxy-4-hydroxycinnolinium inner salt

Structural Information

Molecular Formula
C12H13N2O5
SMILES
COC1=C(C=C2C(=C1)C(=O)C=[N+](N2)CC(=O)O)OC
InChI
InChI=1S/C12H12N2O5/c1-18-10-3-7-8(4-11(10)19-2)13-14(5-9(7)15)6-12(16)17/h3-5H,6H2,1-2H3,(H-,13,15,16,17)/p+1
InChIKey
VWMJENHZIRQFKT-UHFFFAOYSA-O
Compound name
2-(6,7-dimethoxy-4-oxo-1H-cinnolin-2-ium-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.08246 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08974 156.3
[M+Na]+ 288.07168 166.1
[M-H]- 264.07518 156.8
[M+NH4]+ 283.11628 170.0
[M+K]+ 304.04562 157.4
[M+H-H2O]+ 248.07972 151.6
[M+HCOO]- 310.08066 174.0
[M+CH3COO]- 324.09631 185.5
[M+Na-2H]- 286.05713 164.0
[M]+ 265.08191 158.7
[M]- 265.08301 158.7
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.