CID 3019983

4-allyl-2-methoxyphenyl isobutyrate

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)C(=O)OC1=C(C=C(C=C1)CC=C)OC
InChI
InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5,7-10H,1,6H2,2-4H3
InChIKey
HWQRDSDZKQARQB-UHFFFAOYSA-N
Compound name
(2-methoxy-4-prop-2-enylphenyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

234.1256 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.7
[M+Na]+ 257.114818 160.0
[M-H]- 233.118324 156.4
[M+NH4]+ 252.159423 170.9
[M+K]+ 273.088758 158.3
[M+H-H2O]+ 217.122860 146.6
[M+HCOO]- 279.123801 174.8
[M+CH3COO]- 293.139451 194.1
[M+Na-2H]- 255.100266 154.6
[M]+ 234.12505142 156.9
[M]- 234.12614858 156.9
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