CID 198979

Propionitrile, 3-(bis(2-chloroethyl)amino)-, monohydrochloride

Structural Information

Molecular Formula
C7H12Cl2N2
SMILES
C(CN(CCCl)CCCl)C#N
InChI
InChI=1S/C7H12Cl2N2/c8-2-6-11(7-3-9)5-1-4-10/h1-3,5-7H2
InChIKey
RSFLRXQGVLSCSE-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

194.03775 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04503 138.6
[M+Na]+ 217.02697 148.0
[M-H]- 193.03047 139.8
[M+NH4]+ 212.07157 157.7
[M+K]+ 233.00091 144.5
[M+H-H2O]+ 177.03501 128.7
[M+HCOO]- 239.03595 151.4
[M+CH3COO]- 253.05160 199.8
[M+Na-2H]- 215.01242 143.4
[M]+ 194.03720 138.1
[M]- 194.03830 138.1
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

patents stripe