CID 3074305

(1r-trans)-octahydro-1-(((1h-indol-3-ylmethyl)thio)methyl)-2h-quinolizine

Structural Information

Molecular Formula
C19H26N2S
SMILES
C1CCN2CCC[C@H]([C@H]2C1)CSCC3=CNC4=CC=CC=C43
InChI
InChI=1S/C19H26N2S/c1-2-8-18-17(7-1)16(12-20-18)14-22-13-15-6-5-11-21-10-4-3-9-19(15)21/h1-2,7-8,12,15,19-20H,3-6,9-11,13-14H2/t15-,19+/m0/s1
InChIKey
BLAXOVPLDZUZIE-HNAYVOBHSA-N
Compound name
(1R,9aR)-1-(1H-indol-3-ylmethylsulfanylmethyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.18167 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.188946 172.4
[M+Na]+ 337.170888 177.7
[M-H]- 313.174394 175.2
[M+NH4]+ 332.215493 187.9
[M+K]+ 353.144828 170.6
[M+H-H2O]+ 297.178930 164.1
[M+HCOO]- 359.179871 181.0
[M+CH3COO]- 373.195521 181.0
[M+Na-2H]- 335.156336 172.6
[M]+ 314.18112142 168.5
[M]- 314.18221858 168.5
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.