CID 206674

2-chloroisophthalonitrile

Structural Information

Molecular Formula
C8H3ClN2
SMILES
C1=CC(=C(C(=C1)C#N)Cl)C#N
InChI
InChI=1S/C8H3ClN2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3H
InChIKey
KELQMIQLTBTJNV-UHFFFAOYSA-N
Compound name
2-chlorobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

136
Patents

161.99847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.005746 145.0
[M+Na]+ 184.987688 157.1
[M-H]- 160.991194 149.0
[M+NH4]+ 180.032293 159.6
[M+K]+ 200.961628 152.1
[M+H-H2O]+ 144.995730 131.4
[M+HCOO]- 206.996671 155.8
[M+CH3COO]- 221.012321 211.4
[M+Na-2H]- 182.973136 148.4
[M]+ 161.99792142 138.4
[M]- 161.99901858 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe