CID 438940

780792-70-3

Structural Information

Molecular Formula
C19H24N2S
SMILES
C1CCN2CCCC(C2C1)CSC3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C19H24N2S/c1-2-12-21-13-5-8-16(17(21)9-1)14-22-18-10-3-6-15-7-4-11-20-19(15)18/h3-4,6-7,10-11,16-17H,1-2,5,8-9,12-14H2
InChIKey
AGHBXQNGLDCAHT-UHFFFAOYSA-N
Compound name
8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethylsulfanyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.16602 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.17330 170.8
[M+Na]+ 335.15524 175.2
[M-H]- 311.15874 174.2
[M+NH4]+ 330.19984 184.7
[M+K]+ 351.12918 168.7
[M+H-H2O]+ 295.16328 161.0
[M+HCOO]- 357.16422 178.5
[M+CH3COO]- 371.17987 179.0
[M+Na-2H]- 333.14069 173.5
[M]+ 312.16547 166.0
[M]- 312.16657 166.0
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

No patent data available for this compound.