CID 89439

Ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CCOC(=O)CC(C)(C1=CC=C(C=C1)Cl)O
InChI
InChI=1S/C12H15ClO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3
InChIKey
AKTWBLNPMXANJD-UHFFFAOYSA-N
Compound name
ethyl 3-(4-chlorophenyl)-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

242.07097 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.07825 151.7
[M+Na]+ 265.06019 159.6
[M-H]- 241.06369 154.1
[M+NH4]+ 260.10479 169.7
[M+K]+ 281.03413 156.0
[M+H-H2O]+ 225.06823 147.2
[M+HCOO]- 287.06917 167.6
[M+CH3COO]- 301.08482 188.4
[M+Na-2H]- 263.04564 156.3
[M]+ 242.07042 155.7
[M]- 242.07152 155.7
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

No patent data available for this compound.