CID 54595257

1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H15ClO2
SMILES
C1CCC(C1)(CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C13H15ClO2/c14-11-5-3-10(4-6-11)9-13(12(15)16)7-1-2-8-13/h3-6H,1-2,7-9H2,(H,15,16)
InChIKey
PPILKNABXPXPKU-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.07605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.083326 153.3
[M+Na]+ 261.065268 160.5
[M-H]- 237.068774 158.4
[M+NH4]+ 256.109873 174.6
[M+K]+ 277.039208 155.6
[M+H-H2O]+ 221.073310 148.5
[M+HCOO]- 283.074251 169.5
[M+CH3COO]- 297.089901 185.5
[M+Na-2H]- 259.050716 155.6
[M]+ 238.07550142 152.4
[M]- 238.07659858 152.4
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

patents stripe