CID 71170

Fencibutirol

Structural Information

Molecular Formula
C16H22O3
SMILES
CCC(C(=O)O)C1(CCC(CC1)C2=CC=CC=C2)O
InChI
InChI=1S/C16H22O3/c1-2-14(15(17)18)16(19)10-8-13(9-11-16)12-6-4-3-5-7-12/h3-7,13-14,19H,2,8-11H2,1H3,(H,17,18)
InChIKey
HPLFQKUIHGZHPH-UHFFFAOYSA-N
Compound name
2-(1-hydroxy-4-phenylcyclohexyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

413
Patents

262.1569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.16418 163.3
[M+Na]+ 285.14612 173.4
[M+NH4]+ 280.19072 172.0
[M+K]+ 301.12006 166.0
[M-H]- 261.14962 165.6
[M+Na-2H]- 283.13157 169.8
[M]+ 262.15635 165.3
[M]- 262.15745 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe