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]+ 181.029386 134.6
[M+Na]+ 203.011328 144.4
[M-H]- 179.014834 136.0
[M+NH4]+ 198.055933 154.3
[M+K]+ 218.985268 141.1
[M+H-H2O]+ 163.019370 124.9
[M+HCOO]- 225.020311 147.8
[M+CH3COO]- 239.035961 197.2
[M+Na-2H]- 200.996776 139.9
[M]+ 180.02156142 133.8
[M]- 180.02265858 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.