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 172.5
[M+Na]+ 316.03787 182.2
[M-H]- 292.04137 175.8
[M+NH4]+ 311.08247 183.8
[M+K]+ 332.01181 175.7
[M+H-H2O]+ 276.04591 158.1
[M+HCOO]- 338.04685 179.1
[M+CH3COO]- 352.06250 229.6
[M+Na-2H]- 314.02332 172.3
[M]+ 293.04810 167.2
[M]- 293.04920 167.2
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.