CID 95113

N,n-bis(2-chloroethyl)-3-methylaniline

Structural Information

Molecular Formula
C11H15Cl2N
SMILES
CC1=CC(=CC=C1)N(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2N/c1-10-3-2-4-11(9-10)14(7-5-12)8-6-13/h2-4,9H,5-8H2,1H3
InChIKey
WVZOGRZYBUCDOT-UHFFFAOYSA-N
Compound name
N,N-bis(2-chloroethyl)-3-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

231.05815 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06543 150.0
[M+Na]+ 254.04737 158.0
[M-H]- 230.05087 153.9
[M+NH4]+ 249.09197 169.8
[M+K]+ 270.02131 153.2
[M+H-H2O]+ 214.05541 145.1
[M+HCOO]- 276.05635 165.7
[M+CH3COO]- 290.07200 195.2
[M+Na-2H]- 252.03282 154.6
[M]+ 231.05760 154.6
[M]- 231.05870 154.6
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