CID 46237878

N-t-boc-mdma

Structural Information

Molecular Formula
C16H23NO4
SMILES
CC(CC1=CC2=C(C=C1)OCO2)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H23NO4/c1-11(17(5)15(18)21-16(2,3)4)8-12-6-7-13-14(9-12)20-10-19-13/h6-7,9,11H,8,10H2,1-5H3
InChIKey
AXMVJRRNQRXHMX-UHFFFAOYSA-N
Compound name
tert-butyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

293.16272 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.169996 171.3
[M+Na]+ 316.151938 176.5
[M-H]- 292.155444 178.1
[M+NH4]+ 311.196543 187.4
[M+K]+ 332.125878 178.7
[M+H-H2O]+ 276.159980 165.6
[M+HCOO]- 338.160921 189.8
[M+CH3COO]- 352.176571 207.3
[M+Na-2H]- 314.137386 174.9
[M]+ 293.16217142 177.0
[M]- 293.16326858 177.0
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

patents stripe