CID 21888086

2,3,4,5,6,7-hexahydro-1h-2-benzazonine

Structural Information

Molecular Formula
C12H17N
SMILES
C1CCC2=CC=CC=C2CNCC1
InChI
InChI=1S/C12H17N/c1-2-6-11-7-3-4-8-12(11)10-13-9-5-1/h3-4,7-8,13H,1-2,5-6,9-10H2
InChIKey
BUIPZMAHWRXQCI-UHFFFAOYSA-N
Compound name
2,3,4,5,6,7-hexahydro-1H-2-benzazonine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

175.1361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.14338 185.2
[M+Na]+ 198.12532 186.0
[M-H]- 174.12882 184.8
[M+NH4]+ 193.16992 185.0
[M+K]+ 214.09926 184.6
[M+H-H2O]+ 158.13336 176.4
[M+HCOO]- 220.13430 185.9
[M+CH3COO]- 234.14995 186.7
[M+Na-2H]- 196.11077 188.1
[M]+ 175.13555 185.4
[M]- 175.13665 185.4
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