CID 153358

4-[bis(2-chloroethyl)amino]benzonitrile

Structural Information

Molecular Formula
C11H12Cl2N2
SMILES
C1=CC(=CC=C1C#N)N(CCCl)CCCl
InChI
InChI=1S/C11H12Cl2N2/c12-5-7-15(8-6-13)11-3-1-10(9-14)2-4-11/h1-4H,5-8H2
InChIKey
VDPIEHNUNDVINZ-UHFFFAOYSA-N
Compound name
4-[bis(2-chloroethyl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

242.03775 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.04503 152.7
[M+Na]+ 265.02697 163.0
[M-H]- 241.03047 156.1
[M+NH4]+ 260.07157 170.0
[M+K]+ 281.00091 157.1
[M+H-H2O]+ 225.03501 141.4
[M+HCOO]- 287.03595 165.6
[M+CH3COO]- 301.05160 207.0
[M+Na-2H]- 263.01242 156.9
[M]+ 242.03720 151.8
[M]- 242.03830 151.8
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

patents stripe