CID 20506456

2,5-dichloro-4-methoxybenzonitrile

Structural Information

Molecular Formula

C₈H₅Cl₂NO

SMILES

COC1=C(C=C(C(=C1)Cl)C#N)Cl

InChI

InChI=1S/C8H5Cl2NO/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-3H,1H3

InChIKey

UUNFJRVRZCULIU-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 200.97482 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]+	201.98210	131.9
[M+Na]+	223.96404	146.6
[M+NH4]+	219.00864	138.0
[M+K]+	239.93798	136.4
[M-H]-	199.96754	127.5
[M+Na-2H]-	221.94949	137.4
[M]+	200.97427	132.6
[M]-	200.97537	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe