CID 89537

Butyl 2,3,4,4,4-pentachlorocrotonate

Structural Information

Molecular Formula

C₈H₉Cl₅O₂

SMILES

CCCCOC(=O)C(=C(C(Cl)(Cl)Cl)Cl)Cl

InChI

InChI=1S/C8H9Cl5O2/c1-2-3-4-15-7(14)5(9)6(10)8(11,12)13/h2-4H2,1H3

InChIKey

XZSVYPVMTCFPMI-UHFFFAOYSA-N

Compound name

butyl 2,3,4,4,4-pentachlorobut-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 176
Patents: 311.9045 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.91178	167.9
[M+Na]+	334.89372	177.7
[M+NH4]+	329.93832	173.7
[M+K]+	350.86766	171.6
[M-H]-	310.89722	164.6
[M+Na-2H]-	332.87917	169.3
[M]+	311.90395	169.4
[M]-	311.90505	169.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe