CID 20187

Malononitrile mustard

Structural Information

Molecular Formula
C14H13Cl2N3
SMILES
C1=CC(=CC=C1C=C(C#N)C#N)N(CCCl)CCCl
InChI
InChI=1S/C14H13Cl2N3/c15-5-7-19(8-6-16)14-3-1-12(2-4-14)9-13(10-17)11-18/h1-4,9H,5-8H2
InChIKey
GSEISJCBWGWLDH-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

293.04865 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.05593 180.6
[M+Na]+ 316.03787 189.4
[M+NH4]+ 311.08247 181.5
[M+K]+ 332.01181 177.9
[M-H]- 292.04137 171.6
[M+Na-2H]- 314.02332 180.2
[M]+ 293.04810 178.5
[M]- 293.04920 178.5
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

No patent data available for this compound.