CID 70817

1-phenylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(CC1)(C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
InChIKey
QXXHHHWXFHPNOS-UHFFFAOYSA-N
Compound name
1-phenylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

758
Patents

204.11504 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.9
[M+Na]+ 227.10426 151.4
[M-H]- 203.10776 151.5
[M+NH4]+ 222.14886 166.4
[M+K]+ 243.07820 148.7
[M+H-H2O]+ 187.11230 140.6
[M+HCOO]- 249.11324 165.5
[M+CH3COO]- 263.12889 181.1
[M+Na-2H]- 225.08971 151.8
[M]+ 204.11449 141.3
[M]- 204.11559 141.3
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