CID 53828

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

Structural Information

Molecular Formula
C15H22Cl2N2O3
SMILES
CCCCOC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C15H22Cl2N2O3/c1-2-3-10-22-15-5-4-13(11-14(15)19(20)21)12-18(8-6-16)9-7-17/h4-5,11H,2-3,6-10,12H2,1H3
InChIKey
DBAGKIQAYUHYOH-UHFFFAOYSA-N
Compound name
N-[(4-butoxy-3-nitrophenyl)methyl]-2-chloro-N-(2-chloroethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.10074 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10802 183.3
[M+Na]+ 371.08996 188.4
[M-H]- 347.09346 186.3
[M+NH4]+ 366.13456 197.4
[M+K]+ 387.06390 180.1
[M+H-H2O]+ 331.09800 182.0
[M+HCOO]- 393.09894 198.9
[M+CH3COO]- 407.11459 211.3
[M+Na-2H]- 369.07541 185.5
[M]+ 348.10019 190.0
[M]- 348.10129 190.0
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.