CID 53824

4-ethoxy-3-nitrobenzyl-bis(2-chloroethyl)amine hydrochloride

Structural Information

Molecular Formula
C13H18Cl2N2O3
SMILES
CCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C13H18Cl2N2O3/c1-2-20-13-4-3-11(9-12(13)17(18)19)10-16(7-5-14)8-6-15/h3-4,9H,2,5-8,10H2,1H3
InChIKey
YAFINOJPDYCLGH-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(4-ethoxy-3-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.06946 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07674 169.0
[M+Na]+ 343.05868 182.1
[M+NH4]+ 338.10328 176.7
[M+K]+ 359.03262 176.7
[M-H]- 319.06218 172.5
[M+Na-2H]- 341.04413 174.5
[M]+ 320.06891 172.3
[M]- 320.07001 172.3
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.