CID 3058345

75115-75-2

Structural Information

Molecular Formula
C18H19ClO3
SMILES
CC(CC(C1=CC=C(C=C1)Cl)C(C2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C18H19ClO3/c1-12(20)11-16(13-7-9-15(19)10-8-13)17(18(21)22)14-5-3-2-4-6-14/h2-10,12,16-17,20H,11H2,1H3,(H,21,22)
InChIKey
GUAMLNRHCLXUBV-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-hydroxy-2-phenylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

318.10226 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10954 171.9
[M+Na]+ 341.09148 176.7
[M-H]- 317.09498 175.4
[M+NH4]+ 336.13608 185.2
[M+K]+ 357.06542 171.5
[M+H-H2O]+ 301.09952 165.6
[M+HCOO]- 363.10046 184.4
[M+CH3COO]- 377.11611 202.6
[M+Na-2H]- 339.07693 171.2
[M]+ 318.10171 172.7
[M]- 318.10281 172.7
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

patents stripe