CID 2782753

2,4-dichloro-5-fluorobenzonitrile

Structural Information

Molecular Formula

C₇H₂Cl₂FN

SMILES

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

InChI

InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H

InChIKey

XZBZWBDTFUFZSU-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-fluorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 188.95483 Da
Monoisotopic Mass: 3.0
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]+	189.96211	129.9
[M+Na]+	211.94405	144.0
[M-H]-	187.94755	132.3
[M+NH4]+	206.98865	149.5
[M+K]+	227.91799	137.8
[M+H-H2O]+	171.95209	119.8
[M+HCOO]-	233.95303	141.9
[M+CH3COO]-	247.96868	193.5
[M+Na-2H]-	209.92950	135.2
[M]+	188.95428	127.0
[M]-	188.95538	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe