CID 3059742

Brn 4519394

Structural Information

Molecular Formula
C17H13ClO4
SMILES
CC(C1=CC2=C(C=C1)OC(=O)C2C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C17H13ClO4/c1-9(16(19)20)11-4-7-14-13(8-11)15(17(21)22-14)10-2-5-12(18)6-3-10/h2-9,15H,1H3,(H,19,20)
InChIKey
HLWWLTIGZZKHIH-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-2-oxo-3H-1-benzofuran-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.05023 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05751 169.6
[M+Na]+ 339.03945 179.0
[M-H]- 315.04295 177.2
[M+NH4]+ 334.08405 185.9
[M+K]+ 355.01339 174.8
[M+H-H2O]+ 299.04749 164.2
[M+HCOO]- 361.04843 184.3
[M+CH3COO]- 375.06408 203.4
[M+Na-2H]- 337.02490 170.4
[M]+ 316.04968 173.7
[M]- 316.05078 173.7
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.