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 173.5
[M+Na]+ 357.07430 186.4
[M+NH4]+ 352.11890 181.1
[M+K]+ 373.04824 180.8
[M-H]- 333.07780 177.0
[M+Na-2H]- 355.05975 178.7
[M]+ 334.08453 176.8
[M]- 334.08563 176.8
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.

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No patent data available for this compound.