CID 21887162

1,2,3,4,5,6-hexahydro-3-benzazocine

Structural Information

Molecular Formula
C11H15N
SMILES
C1CC2=CC=CC=C2CCNC1
InChI
InChI=1S/C11H15N/c1-2-5-11-7-9-12-8-3-6-10(11)4-1/h1-2,4-5,12H,3,6-9H2
InChIKey
UPQCFWKOZOXUSC-UHFFFAOYSA-N
Compound name
1,2,3,4,5,6-hexahydro-3-benzazocine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

105
Patents

161.12045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.12773 143.3
[M+Na]+ 184.10967 147.5
[M-H]- 160.11317 144.0
[M+NH4]+ 179.15427 152.1
[M+K]+ 200.08361 147.0
[M+H-H2O]+ 144.11771 139.5
[M+HCOO]- 206.11865 151.4
[M+CH3COO]- 220.13430 148.2
[M+Na-2H]- 182.09512 145.2
[M]+ 161.11990 140.6
[M]- 161.12100 140.6
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