CID 8743

Chelidamic acid

Structural Information

Molecular Formula
C7H5NO5
SMILES
C1=C(NC(=CC1=O)C(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
InChIKey
XTLJJHGQACAZMS-UHFFFAOYSA-N
Compound name
4-oxo-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

1154
Patents

183.01677 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.02405 131.8
[M+Na]+ 206.00599 140.6
[M-H]- 182.00949 130.9
[M+NH4]+ 201.05059 148.1
[M+K]+ 221.97993 138.2
[M+H-H2O]+ 166.01403 126.2
[M+HCOO]- 228.01497 150.8
[M+CH3COO]- 242.03062 172.6
[M+Na-2H]- 203.99144 135.8
[M]+ 183.01622 130.4
[M]- 183.01732 130.4
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.