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]+ 247.16927 159.5
[M+Na]+ 269.15121 163.1
[M-H]- 245.15471 163.8
[M+NH4]+ 264.19581 177.4
[M+K]+ 285.12515 160.3
[M+H-H2O]+ 229.15925 153.4
[M+HCOO]- 291.16019 175.5
[M+CH3COO]- 305.17584 190.4
[M+Na-2H]- 267.13666 163.7
[M]+ 246.16144 154.6
[M]- 246.16254 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.