CID 14309032

Ethyl 2-chloro-4-phenylbutanoate

Structural Information

Molecular Formula
C12H15ClO2
SMILES
CCOC(=O)C(CCC1=CC=CC=C1)Cl
InChI
InChI=1S/C12H15ClO2/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKey
RDLGEYYAZNBHHJ-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.07605 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08333 149.3
[M+Na]+ 249.06527 156.1
[M-H]- 225.06877 152.4
[M+NH4]+ 244.10987 168.3
[M+K]+ 265.03921 152.8
[M+H-H2O]+ 209.07331 144.0
[M+HCOO]- 271.07425 167.1
[M+CH3COO]- 285.08990 188.3
[M+Na-2H]- 247.05072 153.1
[M]+ 226.07550 153.3
[M]- 226.07660 153.3
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.