CID 96078

Benzyl trichloroacetate

Structural Information

Molecular Formula

C₉H₇Cl₃O₂

SMILES

C1=CC=C(C=C1)COC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C9H7Cl3O2/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

ATMAFOGHBMIGMV-UHFFFAOYSA-N

Compound name

benzyl 2,2,2-trichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 251.95116 Da
Monoisotopic Mass: 3.8
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]+	252.958436	147.0
[M+Na]+	274.940378	156.1
[M-H]-	250.943884	149.1
[M+NH4]+	269.984983	165.4
[M+K]+	290.914318	150.9
[M+H-H2O]+	234.948420	143.9
[M+HCOO]-	296.949361	154.6
[M+CH3COO]-	310.965011	188.4
[M+Na-2H]-	272.925826	152.3
[M]+	251.95061142	150.9
[M]-	251.95170858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe