CID 50386

69352-78-9

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=CC2=C(C=C1C)NN=C(C2=O)CC(=O)O
InChI
InChI=1S/C12H12N2O3/c1-6-3-8-9(4-7(6)2)13-14-10(12(8)17)5-11(15)16/h3-4H,5H2,1-2H3,(H,13,17)(H,15,16)
InChIKey
YAULJBNDKJVNGV-UHFFFAOYSA-N
Compound name
2-(6,7-dimethyl-4-oxo-1H-cinnolin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.7
[M+Na]+ 255.074018 160.2
[M-H]- 231.077524 149.9
[M+NH4]+ 250.118623 165.3
[M+K]+ 271.047958 155.7
[M+H-H2O]+ 215.082060 142.9
[M+HCOO]- 277.083001 167.4
[M+CH3COO]- 291.098651 188.5
[M+Na-2H]- 253.059466 154.7
[M]+ 232.08425142 150.7
[M]- 232.08534858 150.7
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.