CID 439458

7,8-dihydro-7,8-dihydroxykynurenate

Structural Information

Molecular Formula
C10H9NO5
SMILES
C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O
InChI
InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)
InChIKey
LLAWHKBFIBTIBH-UHFFFAOYSA-N
Compound name
7,8-dihydroxy-4-oxo-7,8-dihydro-1H-quinoline-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

223.04807 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 143.3
[M+Na]+ 246.037288 152.5
[M-H]- 222.040794 142.0
[M+NH4]+ 241.081893 158.9
[M+K]+ 262.011228 148.5
[M+H-H2O]+ 206.045330 137.8
[M+HCOO]- 268.046271 158.9
[M+CH3COO]- 282.061921 180.1
[M+Na-2H]- 244.022736 147.5
[M]+ 223.04752142 141.0
[M]- 223.04861858 141.0
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

patents stripe