CID 22015754

5-chloroisophthalonitrile

Structural Information

Molecular Formula
C8H3ClN2
SMILES
C1=C(C=C(C=C1C#N)Cl)C#N
InChI
InChI=1S/C8H3ClN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H
InChIKey
ZHOVALSFPCDZLE-UHFFFAOYSA-N
Compound name
5-chlorobenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

33
Patents

161.99847 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.00575 145.0
[M+Na]+ 184.98769 157.1
[M-H]- 160.99119 149.0
[M+NH4]+ 180.03229 159.6
[M+K]+ 200.96163 152.1
[M+H-H2O]+ 144.99573 131.4
[M+HCOO]- 206.99667 155.8
[M+CH3COO]- 221.01232 211.4
[M+Na-2H]- 182.97314 148.4
[M]+ 161.99792 138.4
[M]- 161.99902 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