CID 98622

80789-75-9

Structural Information

Molecular Formula
C13H16O2
SMILES
CC1=CC=C(C=C1)C2(CCCC2)C(=O)O
InChI
InChI=1S/C13H16O2/c1-10-4-6-11(7-5-10)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKey
YKDWTRWSHHGVII-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

162
Patents

204.11504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 146.5
[M+Na]+ 227.104258 152.8
[M-H]- 203.107764 151.8
[M+NH4]+ 222.148863 168.3
[M+K]+ 243.078198 150.0
[M+H-H2O]+ 187.112300 141.1
[M+HCOO]- 249.113241 167.3
[M+CH3COO]- 263.128891 181.7
[M+Na-2H]- 225.089706 149.3
[M]+ 204.11449142 143.5
[M]- 204.11558858 143.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe