CID 9991705

Butyl 3-(3,4-dihydroxyphenyl)acrylate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C13H16O4/c1-2-3-8-17-13(16)7-5-10-4-6-11(14)12(15)9-10/h4-7,9,14-15H,2-3,8H2,1H3/b7-5+
InChIKey
DBBCBZIFZYILRL-FNORWQNLSA-N
Compound name
butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

47
Patents

236.10486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.9
[M+Na]+ 259.09408 159.9
[M-H]- 235.09758 153.8
[M+NH4]+ 254.13868 169.6
[M+K]+ 275.06802 156.7
[M+H-H2O]+ 219.10212 147.0
[M+HCOO]- 281.10306 173.4
[M+CH3COO]- 295.11871 186.5
[M+Na-2H]- 257.07953 155.4
[M]+ 236.10431 154.9
[M]- 236.10541 154.9
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