CID 53826

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

Structural Information

Molecular Formula
C14H20Cl2N2O3
SMILES
CCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C14H20Cl2N2O3/c1-2-9-21-14-4-3-12(10-13(14)18(19)20)11-17(7-5-15)8-6-16/h3-4,10H,2,5-9,11H2,1H3
InChIKey
DGRIWXXYDOWYFH-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.08508 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.09236 178.5
[M+Na]+ 357.07430 184.0
[M-H]- 333.07780 181.7
[M+NH4]+ 352.11890 193.1
[M+K]+ 373.04824 176.0
[M+H-H2O]+ 317.08234 177.4
[M+HCOO]- 379.08328 194.4
[M+CH3COO]- 393.09893 208.4
[M+Na-2H]- 355.05975 181.3
[M]+ 334.08453 184.8
[M]- 334.08563 184.8
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.