CID 6429346

Isoeugenyl isobutyrate, (e)-

Structural Information

Molecular Formula
C14H18O3
SMILES
C/C=C/C1=CC(=C(C=C1)OC(=O)C(C)C)OC
InChI
InChI=1S/C14H18O3/c1-5-6-11-7-8-12(13(9-11)16-4)17-14(15)10(2)3/h5-10H,1-4H3/b6-5+
InChIKey
HEOQGBRLGAJSLZ-AATRIKPKSA-N
Compound name
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

234.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.9
[M+Na]+ 257.114818 160.2
[M-H]- 233.118324 156.7
[M+NH4]+ 252.159423 171.2
[M+K]+ 273.088758 158.6
[M+H-H2O]+ 217.122860 146.8
[M+HCOO]- 279.123801 175.0
[M+CH3COO]- 293.139451 193.4
[M+Na-2H]- 255.100266 154.8
[M]+ 234.12505142 157.0
[M]- 234.12614858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe