CID 144968

Benzyl 2,2,2-trichloroacetimidate

Structural Information

Molecular Formula

C₉H₈Cl₃NO

SMILES

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

InChI

InChI=1S/C9H8Cl3NO/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7/h1-5,13H,6H2

InChIKey

HUZCTWYDQIQZPM-UHFFFAOYSA-N

Compound name

benzyl 2,2,2-trichloroethanimidate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1378
Patents: 250.96715 Da
Monoisotopic Mass: 3.6
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]+	251.974426	150.1
[M+Na]+	273.956368	158.3
[M-H]-	249.959874	152.0
[M+NH4]+	269.000973	168.1
[M+K]+	289.930308	152.5
[M+H-H2O]+	233.964410	146.7
[M+HCOO]-	295.965351	158.4
[M+CH3COO]-	309.981001	191.1
[M+Na-2H]-	271.941816	155.4
[M]+	250.96660142	151.9
[M]-	250.96769858	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe