CID 200779

Brn 2744622

Structural Information

Molecular Formula
C15H17ClO3
SMILES
C1CC(=O)C(C1)(CCC(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H17ClO3/c16-12-5-3-11(4-6-12)10-15(9-7-14(18)19)8-1-2-13(15)17/h3-6H,1-2,7-10H2,(H,18,19)
InChIKey
CVCBVBHCHPDVHA-UHFFFAOYSA-N
Compound name
3-[1-[(4-chlorophenyl)methyl]-2-oxocyclopentyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0866 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09388 163.2
[M+Na]+ 303.07582 170.7
[M-H]- 279.07932 168.4
[M+NH4]+ 298.12042 183.0
[M+K]+ 319.04976 165.3
[M+H-H2O]+ 263.08386 158.3
[M+HCOO]- 325.08480 179.2
[M+CH3COO]- 339.10045 193.9
[M+Na-2H]- 301.06127 164.1
[M]+ 280.08605 164.2
[M]- 280.08715 164.2
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.