CID 139022399

1-(2-phenylpropan-2-yl)cyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C16H22O2
SMILES
CC(C)(C1=CC=CC=C1)C2(CCCCC2)C(=O)O
InChI
InChI=1S/C16H22O2/c1-15(2,13-9-5-3-6-10-13)16(14(17)18)11-7-4-8-12-16/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,17,18)
InChIKey
LXCXQHLOOIKEIW-UHFFFAOYSA-N
Compound name
1-(2-phenylpropan-2-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.169266 159.5
[M+Na]+ 269.151208 163.1
[M-H]- 245.154714 163.8
[M+NH4]+ 264.195813 177.4
[M+K]+ 285.125148 160.3
[M+H-H2O]+ 229.159250 153.4
[M+HCOO]- 291.160191 175.5
[M+CH3COO]- 305.175841 190.4
[M+Na-2H]- 267.136656 163.7
[M]+ 246.16144142 154.6
[M]- 246.16253858 154.6
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

No patent data available for this compound.