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

85
Patents

175.1361 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.143376 185.2
[M+Na]+ 198.125318 186.0
[M-H]- 174.128824 184.8
[M+NH4]+ 193.169923 185.0
[M+K]+ 214.099258 184.6
[M+H-H2O]+ 158.133360 176.4
[M+HCOO]- 220.134301 185.9
[M+CH3COO]- 234.149951 186.7
[M+Na-2H]- 196.110766 188.1
[M]+ 175.13555142 185.4
[M]- 175.13664858 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