CID 569214

1-phenylethyl 2-methylpropanoate

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
6
Annotation Hits

2
References

444
Patents

192.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 143.7
[M+Na]+ 215.104258 149.4
[M-H]- 191.107764 147.1
[M+NH4]+ 210.148863 163.1
[M+K]+ 231.078198 148.7
[M+H-H2O]+ 175.112300 137.7
[M+HCOO]- 237.113241 165.0
[M+CH3COO]- 251.128891 185.5
[M+Na-2H]- 213.089706 146.6
[M]+ 192.11449142 144.9
[M]- 192.11558858 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