CID 165762544

Methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate dihydrochloride

Structural Information

Molecular Formula
C14H18N2O2
SMILES
COC(=O)C12CC(CN1CC3=CC=CC=C3)NC2
InChI
InChI=1S/C14H18N2O2/c1-18-13(17)14-7-12(15-10-14)9-16(14)8-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3
InChIKey
VIBIXWOFZWAHIU-UHFFFAOYSA-N
Compound name
methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.13683 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.144106 158.3
[M+Na]+ 269.126048 164.8
[M-H]- 245.129554 160.3
[M+NH4]+ 264.170653 179.1
[M+K]+ 285.099988 161.3
[M+H-H2O]+ 229.134090 151.3
[M+HCOO]- 291.135031 175.1
[M+CH3COO]- 305.150681 169.3
[M+Na-2H]- 267.111496 160.6
[M]+ 246.13628142 156.8
[M]- 246.13737858 156.8
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.