CID 6437331

4657-33-4

Structural Information

Molecular Formula
C14H18O4
SMILES
CCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C14H18O4/c1-3-4-9-18-14(16)8-6-11-5-7-12(15)13(10-11)17-2/h5-8,10,15H,3-4,9H2,1-2H3/b8-6+
InChIKey
JTQRZRRDNZAHMH-SOFGYWHQSA-N
Compound name
butyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

58
Patents

250.12051 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 156.8
[M+Na]+ 273.109728 163.8
[M-H]- 249.113234 159.0
[M+NH4]+ 268.154333 173.7
[M+K]+ 289.083668 161.3
[M+H-H2O]+ 233.117770 150.5
[M+HCOO]- 295.118711 178.6
[M+CH3COO]- 309.134361 192.0
[M+Na-2H]- 271.095176 159.3
[M]+ 250.11996142 161.1
[M]- 250.12105858 161.1
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