CID 13436203

Sinapyl acetate

Structural Information

Molecular Formula
C13H16O5
SMILES
CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O)OC
InChI
InChI=1S/C13H16O5/c1-9(14)18-6-4-5-10-7-11(16-2)13(15)12(8-10)17-3/h4-5,7-8,15H,6H2,1-3H3/b5-4+
InChIKey
JMBAYAOTPDVMAE-SNAWJCMRSA-N
Compound name
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

252.09978 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.0
[M+Na]+ 275.08900 162.2
[M-H]- 251.09250 156.7
[M+NH4]+ 270.13360 171.0
[M+K]+ 291.06294 160.6
[M+H-H2O]+ 235.09704 147.9
[M+HCOO]- 297.09798 176.3
[M+CH3COO]- 311.11363 192.4
[M+Na-2H]- 273.07445 156.5
[M]+ 252.09923 159.8
[M]- 252.10033 159.8
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