CID 57314

(bis(2-chloroethyl)amino)acetonitrile monohydrochloride

Structural Information

Molecular Formula
C6H10Cl2N2
SMILES
C(CCl)N(CCCl)CC#N
InChI
InChI=1S/C6H10Cl2N2/c7-1-4-10(5-2-8)6-3-9/h1-2,4-6H2
InChIKey
KSVOEUMVBXUVQU-UHFFFAOYSA-N
Compound name
2-[bis(2-chloroethyl)amino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.02211 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02939 134.6
[M+Na]+ 203.01133 144.4
[M-H]- 179.01483 136.0
[M+NH4]+ 198.05593 154.3
[M+K]+ 218.98527 141.1
[M+H-H2O]+ 163.01937 124.9
[M+HCOO]- 225.02031 147.8
[M+CH3COO]- 239.03596 197.2
[M+Na-2H]- 200.99678 139.9
[M]+ 180.02156 133.8
[M]- 180.02266 133.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.