CID 3010949

Chembl326470

Structural Information

Molecular Formula
C10H6O5
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C(=O)O)O
InChI
InChI=1S/C10H6O5/c11-7-5-3-1-2-4-6(5)15-9(8(7)12)10(13)14/h1-4,12H,(H,13,14)
InChIKey
IUKHRRJJZYWSMG-UHFFFAOYSA-N
Compound name
3-hydroxy-4-oxochromene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

206.02153 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.02881 136.0
[M+Na]+ 229.01075 146.4
[M-H]- 205.01425 139.8
[M+NH4]+ 224.05535 153.7
[M+K]+ 244.98469 144.9
[M+H-H2O]+ 189.01879 130.6
[M+HCOO]- 251.01973 156.6
[M+CH3COO]- 265.03538 180.3
[M+Na-2H]- 226.99620 143.8
[M]+ 206.02098 138.5
[M]- 206.02208 138.5
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