CID 569214

1-phenylethyl isobutyrate

Structural Information

Molecular Formula
C12H16O2
SMILES
CC(C)C(=O)OC(C)C1=CC=CC=C1
InChI
InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChIKey
JZCCYSDOUYQZMW-UHFFFAOYSA-N
Compound name
1-phenylethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2
References

411
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 143.7
[M+Na]+ 215.10426 149.4
[M-H]- 191.10776 147.1
[M+NH4]+ 210.14886 163.1
[M+K]+ 231.07820 148.7
[M+H-H2O]+ 175.11230 137.7
[M+HCOO]- 237.11324 165.0
[M+CH3COO]- 251.12889 185.5
[M+Na-2H]- 213.08971 146.6
[M]+ 192.11449 144.9
[M]- 192.11559 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe