CID 165362814

Dtxsid301021494

Structural Information

Molecular Formula
C16H22O3
SMILES
C1CCCC(CC1)C(CC(=O)O)(C2=CC=CC=C2)O
InChI
InChI=1S/C16H22O3/c17-15(18)12-16(19,14-10-6-3-7-11-14)13-8-4-1-2-5-9-13/h3,6-7,10-11,13,19H,1-2,4-5,8-9,12H2,(H,17,18)
InChIKey
UDLRYWVSIWDFMG-UHFFFAOYSA-N
Compound name
3-cycloheptyl-3-hydroxy-3-phenylpropanoic 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 158.5
[M+Na]+ 285.14612 159.0
[M-H]- 261.14962 162.1
[M+NH4]+ 280.19072 171.9
[M+K]+ 301.12006 160.6
[M+H-H2O]+ 245.15416 153.2
[M+HCOO]- 307.15510 172.8
[M+CH3COO]- 321.17075 191.7
[M+Na-2H]- 283.13157 161.1
[M]+ 262.15635 150.0
[M]- 262.15745 150.0
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.