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]+ 233.09208 149.7
[M+Na]+ 255.07402 160.2
[M-H]- 231.07752 149.9
[M+NH4]+ 250.11862 165.3
[M+K]+ 271.04796 155.7
[M+H-H2O]+ 215.08206 142.9
[M+HCOO]- 277.08300 167.4
[M+CH3COO]- 291.09865 188.5
[M+Na-2H]- 253.05947 154.7
[M]+ 232.08425 150.7
[M]- 232.08535 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.