CID 68550225

6-phenyl-3-azabicyclo[4.1.0]heptane hydrochloride

Structural Information

Molecular Formula
C12H15N
SMILES
C1CNC[C@@H]2[C@]1(C2)C3=CC=CC=C3
InChI
InChI=1S/C12H15N/c1-2-4-10(5-3-1)12-6-7-13-9-11(12)8-12/h1-5,11,13H,6-9H2/t11-,12-/m1/s1
InChIKey
WXRBBIIWHWVJRM-VXGBXAGGSA-N
Compound name
(1S,6R)-6-phenyl-3-azabicyclo[4.1.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

173.12045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 141.0
[M+Na]+ 196.10967 149.0
[M-H]- 172.11317 146.0
[M+NH4]+ 191.15427 157.0
[M+K]+ 212.08361 145.4
[M+H-H2O]+ 156.11771 134.0
[M+HCOO]- 218.11865 159.2
[M+CH3COO]- 232.13430 152.7
[M+Na-2H]- 194.09512 149.3
[M]+ 173.11990 138.0
[M]- 173.12100 138.0
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