CID 64859

24645-14-5

Structural Information

Molecular Formula
C16H21ClO3
SMILES
CC(CC(=O)O)(C1=CC(=C(C=C1)C2CCCCC2)Cl)O
InChI
InChI=1S/C16H21ClO3/c1-16(20,10-15(18)19)12-7-8-13(14(17)9-12)11-5-3-2-4-6-11/h7-9,11,20H,2-6,10H2,1H3,(H,18,19)
InChIKey
AINTUTMSFVISLY-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-cyclohexylphenyl)-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.11792 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12520 167.5
[M+Na]+ 319.10714 172.3
[M-H]- 295.11064 170.7
[M+NH4]+ 314.15174 182.1
[M+K]+ 335.08108 167.1
[M+H-H2O]+ 279.11518 162.1
[M+HCOO]- 341.11612 177.7
[M+CH3COO]- 355.13177 196.7
[M+Na-2H]- 317.09259 168.6
[M]+ 296.11737 165.0
[M]- 296.11847 165.0
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.