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]+ 315.18895 172.4
[M+Na]+ 337.17089 177.7
[M-H]- 313.17439 175.2
[M+NH4]+ 332.21549 187.9
[M+K]+ 353.14483 170.6
[M+H-H2O]+ 297.17893 164.1
[M+HCOO]- 359.17987 181.0
[M+CH3COO]- 373.19552 181.0
[M+Na-2H]- 335.15634 172.6
[M]+ 314.18112 168.5
[M]- 314.18222 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.