CID 5354677

4-acetoxy-3-methoxycinnamic acid

Structural Information

Molecular Formula
C12H12O5
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)O)OC
InChI
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
InChIKey
IHKNVZISLLDMOR-GQCTYLIASA-N
Compound name
(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

363
Patents

236.06847 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.6
[M+Na]+ 259.05769 156.4
[M-H]- 235.06119 151.2
[M+NH4]+ 254.10229 165.8
[M+K]+ 275.03163 154.9
[M+H-H2O]+ 219.06573 142.7
[M+HCOO]- 281.06667 170.4
[M+CH3COO]- 295.08232 188.2
[M+Na-2H]- 257.04314 151.1
[M]+ 236.06792 152.3
[M]- 236.06902 152.3
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