CID 5272797

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

Structural Information

Molecular Formula
C16H9ClO4
SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)Cl)C(=O)O
InChI
InChI=1S/C16H9ClO4/c17-11-5-6-14-12(7-11)13(18)8-15(21-14)9-1-3-10(4-2-9)16(19)20/h1-8H,(H,19,20)
InChIKey
AKGQZFUNSLLBRQ-UHFFFAOYSA-N
Compound name
4-(6-chloro-4-oxochromen-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01895 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02623 161.7
[M+Na]+ 323.00817 173.0
[M-H]- 299.01167 169.8
[M+NH4]+ 318.05277 177.0
[M+K]+ 338.98211 168.6
[M+H-H2O]+ 283.01621 155.2
[M+HCOO]- 345.01715 178.4
[M+CH3COO]- 359.03280 174.7
[M+Na-2H]- 320.99362 167.8
[M]+ 300.01840 166.8
[M]- 300.01950 166.8
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.