CID 22660131

220875-85-4

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(C1)(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c14-12(15)13(8-4-5-9-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
PJWROSNRJZXGHJ-UHFFFAOYSA-N
Compound name
1-benzylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

204.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 147.5
[M+Na]+ 227.104258 152.9
[M-H]- 203.107764 152.4
[M+NH4]+ 222.148863 169.0
[M+K]+ 243.078198 150.0
[M+H-H2O]+ 187.112300 141.8
[M+HCOO]- 249.113241 168.3
[M+CH3COO]- 263.128891 180.6
[M+Na-2H]- 225.089706 150.9
[M]+ 204.11449142 144.1
[M]- 204.11558858 144.1
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