CID 6448213

2-((3-(4-chlorophenyl)-1-oxo-2-propenyl)oxy)-1-methylpropyl hexanoate

Structural Information

Molecular Formula
C19H25ClO4
SMILES
CCCCCC(=O)OC(C)C(C)OC(=O)/C=C/C1=CC=C(C=C1)Cl
InChI
InChI=1S/C19H25ClO4/c1-4-5-6-7-18(21)23-14(2)15(3)24-19(22)13-10-16-8-11-17(20)12-9-16/h8-15H,4-7H2,1-3H3/b13-10+
InChIKey
UHQIGQXJPWOWIY-JLHYYAGUSA-N
Compound name
3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybutan-2-yl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.14413 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15141 183.5
[M+Na]+ 375.13335 188.4
[M-H]- 351.13685 186.1
[M+NH4]+ 370.17795 197.4
[M+K]+ 391.10729 184.4
[M+H-H2O]+ 335.14139 177.3
[M+HCOO]- 397.14233 198.0
[M+CH3COO]- 411.15798 213.0
[M+Na-2H]- 373.11880 180.7
[M]+ 352.14358 190.7
[M]- 352.14468 190.7
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.