CID 12430594

3-benzyl-3,8-diazabicyclo[3.2.1]octane

Structural Information

Molecular Formula
C13H18N2
SMILES
C1CC2CN(CC1N2)CC3=CC=CC=C3
InChI
InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-7-13(10-15)14-12/h1-5,12-14H,6-10H2
InChIKey
QXMPIEOTDBYZDL-UHFFFAOYSA-N
Compound name
3-benzyl-3,8-diazabicyclo[3.2.1]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

139
Patents

202.147 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.15428 146.8
[M+Na]+ 225.13622 152.0
[M-H]- 201.13972 147.7
[M+NH4]+ 220.18082 165.5
[M+K]+ 241.11016 147.3
[M+H-H2O]+ 185.14426 138.7
[M+HCOO]- 247.14520 162.1
[M+CH3COO]- 261.16085 157.3
[M+Na-2H]- 223.12167 151.3
[M]+ 202.14645 140.8
[M]- 202.14755 140.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe