CID 54595233

1-[(3-chlorophenyl)methyl]cyclopentane-1-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

238.07605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.08333 153.3
[M+Na]+ 261.06527 160.5
[M-H]- 237.06877 158.4
[M+NH4]+ 256.10987 174.6
[M+K]+ 277.03921 155.6
[M+H-H2O]+ 221.07331 148.5
[M+HCOO]- 283.07425 169.5
[M+CH3COO]- 297.08990 185.5
[M+Na-2H]- 259.05072 155.6
[M]+ 238.07550 152.4
[M]- 238.07660 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