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]+ 263.164176 158.5
[M+Na]+ 285.146118 159.0
[M-H]- 261.149624 162.1
[M+NH4]+ 280.190723 171.9
[M+K]+ 301.120058 160.6
[M+H-H2O]+ 245.154160 153.2
[M+HCOO]- 307.155101 172.8
[M+CH3COO]- 321.170751 191.7
[M+Na-2H]- 283.131566 161.1
[M]+ 262.15635142 150.0
[M]- 262.15744858 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.