CID 3063026

Mg 6843

Structural Information

Molecular Formula
C16H22O3
SMILES
CC(C)(C(=O)O)OC1CCC(CC1)C2=CC=CC=C2
InChI
InChI=1S/C16H22O3/c1-16(2,15(17)18)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,17,18)
InChIKey
SLXUGVRIPZZCIU-UHFFFAOYSA-N
Compound name
2-methyl-2-(4-phenylcyclohexyl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 161.6
[M+Na]+ 285.14612 165.0
[M-H]- 261.14962 165.8
[M+NH4]+ 280.19072 177.0
[M+K]+ 301.12006 162.5
[M+H-H2O]+ 245.15416 154.8
[M+HCOO]- 307.15510 177.7
[M+CH3COO]- 321.17075 194.2
[M+Na-2H]- 283.13157 164.2
[M]+ 262.15635 158.2
[M]- 262.15745 158.2
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.