CID 5280802

Sinapaldehyde

Structural Information

Molecular Formula
C11H12O4
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C=O
InChI
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
InChIKey
CDICDSOGTRCHMG-ONEGZZNKSA-N
Compound name
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

1046
Patents

208.07356 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 141.6
[M+Na]+ 231.06278 151.0
[M-H]- 207.06628 144.6
[M+NH4]+ 226.10738 160.5
[M+K]+ 247.03672 148.8
[M+H-H2O]+ 191.07082 136.1
[M+HCOO]- 253.07176 165.3
[M+CH3COO]- 267.08741 184.0
[M+Na-2H]- 229.04823 146.4
[M]+ 208.07301 145.9
[M]- 208.07411 145.9
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