CID 61005

2-phenoxyethyl isobutyrate

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)C(=O)OCCOC1=CC=CC=C1
InChI
InChI=1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKey
MJTPMXWJHPOWGH-UHFFFAOYSA-N
Compound name
2-phenoxyethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

3
References

11411
Patents

208.10994 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 147.0
[M+Na]+ 231.09916 152.9
[M-H]- 207.10266 150.2
[M+NH4]+ 226.14376 165.7
[M+K]+ 247.07310 152.2
[M+H-H2O]+ 191.10720 140.6
[M+HCOO]- 253.10814 169.5
[M+CH3COO]- 267.12379 186.6
[M+Na-2H]- 229.08461 151.1
[M]+ 208.10939 150.3
[M]- 208.11049 150.3
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