CID 2773572

537033-53-7

Structural Information

Molecular Formula

C₈H₄ClF₂N

SMILES

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

InChI

InChI=1S/C8H4ClF2N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2

InChIKey

JPQBMSUBGQQICQ-UHFFFAOYSA-N

Compound name

2-(4-chloro-2,6-difluorophenyl)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 187.00003 Da
Monoisotopic Mass: 2.4
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]+	188.00731	128.5
[M+Na]+	209.98925	141.8
[M-H]-	185.99275	130.1
[M+NH4]+	205.03385	147.8
[M+K]+	225.96319	136.6
[M+H-H2O]+	169.99729	116.5
[M+HCOO]-	231.99823	144.0
[M+CH3COO]-	246.01388	194.4
[M+Na-2H]-	207.97470	133.7
[M]+	186.99948	123.9
[M]-	187.00058	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe