CID 53822

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

Structural Information

Molecular Formula
C12H16Cl2N2O3
SMILES
COC1=C(C=C(C=C1)CN(CCCl)CCCl)[N+](=O)[O-]
InChI
InChI=1S/C12H16Cl2N2O3/c1-19-12-3-2-10(8-11(12)16(17)18)9-15(6-4-13)7-5-14/h2-3,8H,4-7,9H2,1H3
InChIKey
WLZNHKNDVNYJME-UHFFFAOYSA-N
Compound name
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.0538 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06108 164.5
[M+Na]+ 329.04302 177.8
[M+NH4]+ 324.08762 172.4
[M+K]+ 345.01696 172.7
[M-H]- 305.04652 168.1
[M+Na-2H]- 327.02847 170.3
[M]+ 306.05325 167.9
[M]- 306.05435 167.9
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.