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 154.7
[M+Na]+ 288.07168 169.4
[M+NH4]+ 283.11628 160.9
[M+K]+ 304.04562 165.8
[M-H]- 264.07518 155.3
[M+Na-2H]- 286.05713 159.3
[M]+ 265.08191 157.0
[M]- 265.08301 157.0
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.