CID 53830

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

Structural Information

Molecular Formula
C15H22Cl2N2O3
SMILES
CC(C)COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C15H22Cl2N2O3/c1-12(2)11-22-15-4-3-13(9-14(15)19(20)21)10-18(7-5-16)8-6-17/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKey
NRCJMSKTZHUHHB-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[[4-(2-methylpropoxy)-3-nitrophenyl]methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.10074 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10802 182.5
[M+Na]+ 371.08996 187.4
[M-H]- 347.09346 185.6
[M+NH4]+ 366.13456 196.6
[M+K]+ 387.06390 179.6
[M+H-H2O]+ 331.09800 181.5
[M+HCOO]- 393.09894 197.2
[M+CH3COO]- 407.11459 212.0
[M+Na-2H]- 369.07541 183.7
[M]+ 348.10019 188.7
[M]- 348.10129 188.7
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.