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

5
Patents

318.10226 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.109536 171.9
[M+Na]+ 341.091478 176.7
[M-H]- 317.094984 175.4
[M+NH4]+ 336.136083 185.2
[M+K]+ 357.065418 171.5
[M+H-H2O]+ 301.099520 165.6
[M+HCOO]- 363.100461 184.4
[M+CH3COO]- 377.116111 202.6
[M+Na-2H]- 339.076926 171.2
[M]+ 318.10171142 172.7
[M]- 318.10280858 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