CID 16217978

890090-65-0

Structural Information

Molecular Formula
C12H9ClO4
SMILES
C1=CC2=C(C=C1Cl)C(=O)C(=CO2)CCC(=O)O
InChI
InChI=1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
InChIKey
YXTVVBLJYNPMJZ-UHFFFAOYSA-N
Compound name
3-(6-chloro-4-oxochromen-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.01894 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.02622 148.0
[M+Na]+ 275.00816 158.9
[M-H]- 251.01166 152.7
[M+NH4]+ 270.05276 165.5
[M+K]+ 290.98210 155.4
[M+H-H2O]+ 235.01620 143.1
[M+HCOO]- 297.01714 164.8
[M+CH3COO]- 311.03279 190.2
[M+Na-2H]- 272.99361 154.7
[M]+ 252.01839 153.7
[M]- 252.01949 153.7
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.