CID 5893006

4-acetoxy-3-methoxycinnamaldehyde, predominantly trans

Structural Information

Molecular Formula
C12H12O4
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C=O)OC
InChI
InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+
InChIKey
VEKAJHBFBMWJKI-ONEGZZNKSA-N
Compound name
[2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

220.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08084 145.0
[M+Na]+ 243.06278 153.7
[M-H]- 219.06628 149.1
[M+NH4]+ 238.10738 163.8
[M+K]+ 259.03672 151.9
[M+H-H2O]+ 203.07082 139.0
[M+HCOO]- 265.07176 169.2
[M+CH3COO]- 279.08741 187.7
[M+Na-2H]- 241.04823 149.3
[M]+ 220.07301 149.8
[M]- 220.07411 149.8
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