CID 98014

3900-93-4

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

307
Patents

204.11504 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 147.6
[M+Na]+ 227.10426 151.7
[M-H]- 203.10776 152.1
[M+NH4]+ 222.14886 166.9
[M+K]+ 243.07820 149.1
[M+H-H2O]+ 187.11230 141.2
[M+HCOO]- 249.11324 167.3
[M+CH3COO]- 263.12889 181.9
[M+Na-2H]- 225.08971 148.7
[M]+ 204.11449 143.2
[M]- 204.11559 143.2
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