CID 48352

N-(2-chloroethyl)-n-ethyl-3,4-methylenedioxybenzylamine hydrochloride

Structural Information

Molecular Formula
C12H16ClNO2
SMILES
CCN(CCCl)CC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C12H16ClNO2/c1-2-14(6-5-13)8-10-3-4-11-12(7-10)16-9-15-11/h3-4,7H,2,5-6,8-9H2,1H3
InChIKey
FZJUTOFEUOTHNZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.08696 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.094236 155.8
[M+Na]+ 264.076178 163.3
[M-H]- 240.079684 162.3
[M+NH4]+ 259.120783 174.8
[M+K]+ 280.050118 162.3
[M+H-H2O]+ 224.084220 150.3
[M+HCOO]- 286.085161 173.8
[M+CH3COO]- 300.100811 195.4
[M+Na-2H]- 262.061626 161.8
[M]+ 241.08641142 161.7
[M]- 241.08750858 161.7
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.