CID 18177

Dichloroacetonitrile

Structural Information

Molecular Formula

SMILES

C(#N)C(Cl)Cl

InChI

InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

InChIKey

STZZWJCGRKXEFF-UHFFFAOYSA-N

Compound name

2,2-dichloroacetonitrile

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 104
References: 868
Patents: 108.9486 Da
Monoisotopic Mass: 1.3
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]+	109.95588	113.9
[M+Na]+	131.93782	125.7
[M-H]-	107.94132	114.9
[M+NH4]+	126.98242	135.8
[M+K]+	147.91176	122.5
[M+H-H2O]+	91.945860	105.7
[M+HCOO]-	153.94680	126.1
[M+CH3COO]-	167.96245	180.0
[M+Na-2H]-	129.92327	120.8
[M]+	108.94805	110.7
[M]-	108.94915	110.7

Literature stripe

literature stripe

Patent stripe

patents stripe