CID 90868

1,2,3,4,5,6-hexahydro-3-methyl-2,6-methano-3-benzazocine hydrochloride

Structural Information

Molecular Formula
C13H17N
SMILES
CN1CCC2CC1CC3=CC=CC=C23
InChI
InChI=1S/C13H17N/c1-14-7-6-11-9-12(14)8-10-4-2-3-5-13(10)11/h2-5,11-12H,6-9H2,1H3
InChIKey
VHLFDGOYHXRPRG-UHFFFAOYSA-N
Compound name
10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

187.1361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.14338 140.7
[M+Na]+ 210.12532 147.2
[M-H]- 186.12882 142.4
[M+NH4]+ 205.16992 161.8
[M+K]+ 226.09926 143.3
[M+H-H2O]+ 170.13336 133.6
[M+HCOO]- 232.13430 156.2
[M+CH3COO]- 246.14995 152.4
[M+Na-2H]- 208.11077 148.5
[M]+ 187.13555 136.8
[M]- 187.13665 136.8
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