CID 6448206

1-methyl-2-((1-oxo-3-phenyl-2-propenyl)oxy)propyl hexanoate

Structural Information

Molecular Formula
C19H26O4
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)/C=C/C1=CC=CC=C1
InChI
InChI=1S/C19H26O4/c1-4-5-7-12-18(20)22-15(2)16(3)23-19(21)14-13-17-10-8-6-9-11-17/h6,8-11,13-16H,4-5,7,12H2,1-3H3/b14-13+
InChIKey
BSBRAUYLEYBZFY-BUHFOSPRSA-N
Compound name
3-[(E)-3-phenylprop-2-enoyl]oxybutan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.1831 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.19038 180.1
[M+Na]+ 341.17232 183.1
[M-H]- 317.17582 182.2
[M+NH4]+ 336.21692 194.0
[M+K]+ 357.14626 181.1
[M+H-H2O]+ 301.18036 172.5
[M+HCOO]- 363.18130 198.8
[M+CH3COO]- 377.19695 208.2
[M+Na-2H]- 339.15777 178.0
[M]+ 318.18255 184.5
[M]- 318.18365 184.5
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.