CID 117035

(4-methoxyphenyl)methyl isobutyrate

Structural Information

Molecular Formula
C12H16O3
SMILES
CC(C)C(=O)OCC1=CC=C(C=C1)OC
InChI
InChI=1S/C12H16O3/c1-9(2)12(13)15-8-10-4-6-11(14-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKey
ZOXXODFRADWDHG-UHFFFAOYSA-N
Compound name
(4-methoxyphenyl)methyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

135
Patents

208.10994 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 146.0
[M+Na]+ 231.09916 152.8
[M-H]- 207.10266 149.6
[M+NH4]+ 226.14376 165.0
[M+K]+ 247.07310 152.2
[M+H-H2O]+ 191.10720 139.9
[M+HCOO]- 253.10814 168.5
[M+CH3COO]- 267.12379 187.7
[M+Na-2H]- 229.08461 149.5
[M]+ 208.10939 149.7
[M]- 208.11049 149.7
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