CID 66801728

2-amino-3-chloro-5-fluorobenzonitrile

Structural Information

Molecular Formula

C₇H₄ClFN₂

SMILES

C1=C(C=C(C(=C1C#N)N)Cl)F

InChI

InChI=1S/C7H4ClFN2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-2H,11H2

InChIKey

XNQCLYHYYQRXNO-UHFFFAOYSA-N

Compound name

2-amino-3-chloro-5-fluorobenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 170.0047 Da
Monoisotopic Mass: 2.2
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]+	171.01198	129.5
[M+Na]+	192.99392	142.3
[M+NH4]+	188.03852	134.8
[M+K]+	208.96786	132.6
[M-H]-	168.99742	123.8
[M+Na-2H]-	190.97937	133.9
[M]+	170.00415	129.1
[M]-	170.00525	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe