CID 53824

77905-52-3

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 173.7
[M+Na]+ 343.05868 179.6
[M-H]- 319.06218 177.0
[M+NH4]+ 338.10328 188.9
[M+K]+ 359.03262 171.9
[M+H-H2O]+ 303.06672 172.9
[M+HCOO]- 365.06766 189.9
[M+CH3COO]- 379.08331 205.4
[M+Na-2H]- 341.04413 177.0
[M]+ 320.06891 179.7
[M]- 320.07001 179.7
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.