CID 522176

Decyl trichloroacetate

Structural Information

Molecular Formula

C₁₂H₂₁Cl₃O₂

SMILES

CCCCCCCCCCOC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C12H21Cl3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2-10H2,1H3

InChIKey

JVOWHDCGJSEUMO-UHFFFAOYSA-N

Compound name

decyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 302.0607 Da
Monoisotopic Mass: 6.4
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]+	303.06798	167.6
[M+Na]+	325.04992	174.2
[M-H]-	301.05342	165.8
[M+NH4]+	320.09452	184.4
[M+K]+	341.02386	168.5
[M+H-H2O]+	285.05796	164.9
[M+HCOO]-	347.05890	172.9
[M+CH3COO]-	361.07455	201.5
[M+Na-2H]-	323.03537	168.9
[M]+	302.06015	174.4
[M]-	302.06125	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe