CID 5272804

4-(6-chloro-3-hydroxy-4-oxo-chromen-2-yl)benzoic acid

Structural Information

Molecular Formula
C16H9ClO5
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=CC(=C3)Cl)O)C(=O)O
InChI
InChI=1S/C16H9ClO5/c17-10-5-6-12-11(7-10)13(18)14(19)15(22-12)8-1-3-9(4-2-8)16(20)21/h1-7,19H,(H,20,21)
InChIKey
TXIYAUUTZRSRQW-UHFFFAOYSA-N
Compound name
4-(6-chloro-3-hydroxy-4-oxochromen-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.01385 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02113 164.5
[M+Na]+ 339.00307 176.0
[M-H]- 315.00657 171.6
[M+NH4]+ 334.04767 178.6
[M+K]+ 354.97701 171.7
[M+H-H2O]+ 299.01111 158.3
[M+HCOO]- 361.01205 179.9
[M+CH3COO]- 375.02770 201.0
[M+Na-2H]- 336.98852 169.6
[M]+ 316.01330 169.7
[M]- 316.01440 169.7
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.