CID 57536

2-(m-chlorophenyl)malononitrile

Structural Information

Molecular Formula
C9H5ClN2
SMILES
C1=CC(=CC(=C1)Cl)C(C#N)C#N
InChI
InChI=1S/C9H5ClN2/c10-9-3-1-2-7(4-9)8(5-11)6-12/h1-4,8H
InChIKey
JJHRSCACPOITCE-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

176.01413 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.02141 149.6
[M+Na]+ 199.00335 160.7
[M-H]- 175.00685 153.2
[M+NH4]+ 194.04795 163.6
[M+K]+ 214.97729 155.6
[M+H-H2O]+ 159.01139 135.6
[M+HCOO]- 221.01233 159.5
[M+CH3COO]- 235.02798 213.1
[M+Na-2H]- 196.98880 152.2
[M]+ 176.01358 142.5
[M]- 176.01468 142.5
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