CID 2774021

261763-28-4

Structural Information

Molecular Formula

C₈H₄Cl₂FN

SMILES

C1=C(C(=CC(=C1F)Cl)Cl)CC#N

InChI

InChI=1S/C8H4Cl2FN/c9-6-4-7(10)8(11)3-5(6)1-2-12/h3-4H,1H2

InChIKey

HWSJWOKRNKDGKQ-UHFFFAOYSA-N

Compound name

2-(2,4-dichloro-5-fluorophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 202.97049 Da
Monoisotopic Mass: 2.9
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]+	203.977766	133.9
[M+Na]+	225.959708	147.7
[M-H]-	201.963214	136.2
[M+NH4]+	221.004313	153.0
[M+K]+	241.933648	141.2
[M+H-H2O]+	185.967750	123.6
[M+HCOO]-	247.968691	145.7
[M+CH3COO]-	261.984341	196.1
[M+Na-2H]-	223.945156	138.8
[M]+	202.96994142	131.4
[M]-	202.97103858	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe