CID 363678

2-[(6-chloro-2-oxo-4-phenyl-2h-chromen-7-yl)oxy]propanoic acid

Structural Information

Molecular Formula
C18H13ClO5
SMILES
CC(C(=O)O)OC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)Cl
InChI
InChI=1S/C18H13ClO5/c1-10(18(21)22)23-16-9-15-13(7-14(16)19)12(8-17(20)24-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
InChIKey
IHPVIWJZZRTWJJ-UHFFFAOYSA-N
Compound name
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.04517 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.052446 173.3
[M+Na]+ 367.034388 183.1
[M-H]- 343.037894 181.1
[M+NH4]+ 362.078993 186.5
[M+K]+ 383.008328 179.6
[M+H-H2O]+ 327.042430 166.3
[M+HCOO]- 389.043371 188.5
[M+CH3COO]- 403.059021 208.7
[M+Na-2H]- 365.019836 177.3
[M]+ 344.04462142 179.9
[M]- 344.04571858 179.9
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

No patent data available for this compound.