CID 57703

N-(2-chloroethyl)-6,7-dichloro-n-ethyl-1,4-benzodioxan-2-methylamine hydrochloride

Structural Information

Molecular Formula
C13H16Cl3NO2
SMILES
CCN(CCCl)CC1COC2=CC(=C(C=C2O1)Cl)Cl
InChI
InChI=1S/C13H16Cl3NO2/c1-2-17(4-3-14)7-9-8-18-12-5-10(15)11(16)6-13(12)19-9/h5-6,9H,2-4,7-8H2,1H3
InChIKey
XKQJWULHPHVZRV-UHFFFAOYSA-N
Compound name
2-chloro-N-[(6,7-dichloro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.02466 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.03194 172.1
[M+Na]+ 346.01388 180.2
[M-H]- 322.01738 176.6
[M+NH4]+ 341.05848 186.8
[M+K]+ 361.98782 177.2
[M+H-H2O]+ 306.02192 167.3
[M+HCOO]- 368.02286 177.0
[M+CH3COO]- 382.03851 210.2
[M+Na-2H]- 343.99933 175.6
[M]+ 323.02411 178.3
[M]- 323.02521 178.3
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.