CID 57812

100347-72-6

Structural Information

Molecular Formula
C14H18O3
SMILES
CCOC(=O)C1=CC(=C(C(=C1)C)OCC=C)C
InChI
InChI=1S/C14H18O3/c1-5-7-17-13-10(3)8-12(9-11(13)4)14(15)16-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKey
RJIKVTNJKCUWOA-UHFFFAOYSA-N
Compound name
ethyl 3,5-dimethyl-4-prop-2-enoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 151.7
[M+Na]+ 257.11482 160.2
[M-H]- 233.11832 155.7
[M+NH4]+ 252.15942 170.4
[M+K]+ 273.08876 158.0
[M+H-H2O]+ 217.12286 145.8
[M+HCOO]- 279.12380 174.8
[M+CH3COO]- 293.13945 194.4
[M+Na-2H]- 255.10027 154.2
[M]+ 234.12505 157.0
[M]- 234.12615 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.