CID 12594171

2-(chloromethylidene)propanedinitrile

Structural Information

Molecular Formula
C4HClN2
SMILES
C(=C(C#N)C#N)Cl
InChI
InChI=1S/C4HClN2/c5-1-4(2-6)3-7/h1H
InChIKey
ABWDYPYMGCFQPJ-UHFFFAOYSA-N
Compound name
2-(chloromethylidene)propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

111.98283 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.99011 134.6
[M+Na]+ 134.97205 145.2
[M-H]- 110.97555 137.3
[M+NH4]+ 130.01665 150.3
[M+K]+ 150.94599 142.6
[M+H-H2O]+ 94.980090 121.7
[M+HCOO]- 156.98103 144.9
[M+CH3COO]- 170.99668 204.9
[M+Na-2H]- 132.95750 138.2
[M]+ 111.98228 127.4
[M]- 111.98338 127.4
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