CID 22222968

2,5-dichloroisophthalonitrile

Structural Information

Molecular Formula

C₈H₂Cl₂N₂

SMILES

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

InChI

InChI=1S/C8H2Cl2N2/c9-7-1-5(3-11)8(10)6(2-7)4-12/h1-2H

InChIKey

CNHBUKOQNKTNEU-UHFFFAOYSA-N

Compound name

2,5-dichlorobenzene-1,3-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 14
Patents: 195.9595 Da
Monoisotopic Mass: 2.6
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]+	196.96678	148.3
[M+Na]+	218.94872	161.4
[M-H]-	194.95222	152.1
[M+NH4]+	213.99332	162.5
[M+K]+	234.92266	155.3
[M+H-H2O]+	178.95676	135.7
[M+HCOO]-	240.95770	156.0
[M+CH3COO]-	254.97335	215.0
[M+Na-2H]-	216.93417	150.9
[M]+	195.95895	142.7
[M]-	195.96005	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe