CID 66589584

Schembl62156

Structural Information

Molecular Formula
C18H26O3
SMILES
CCCCCC(CC)OC(=O)/C=C/C1=CC=CC=C1OC
InChI
InChI=1S/C18H26O3/c1-4-6-7-11-16(5-2)21-18(19)14-13-15-10-8-9-12-17(15)20-3/h8-10,12-14,16H,4-7,11H2,1-3H3/b14-13+
InChIKey
WYEMPJYYXLCUIW-BUHFOSPRSA-N
Compound name
octan-3-yl (E)-3-(2-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11639
Patents

290.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.195476 172.9
[M+Na]+ 313.177418 177.5
[M-H]- 289.180924 175.4
[M+NH4]+ 308.222023 188.6
[M+K]+ 329.151358 174.8
[M+H-H2O]+ 273.185460 165.7
[M+HCOO]- 335.186401 193.6
[M+CH3COO]- 349.202051 204.2
[M+Na-2H]- 311.162866 173.1
[M]+ 290.18765142 178.0
[M]- 290.18874858 178.0
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

patents stripe