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
2
Annotation Hits

61
References

1151
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

literature stripe

Patent stripe

patents stripe