CID 3066252

1h-indole, 5-(methylthio)-3-(1-propyl-1,2,3,6-tetrahydro-4-pyridinyl)-, monohydrochloride

Structural Information

Molecular Formula
C17H22N2S
SMILES
CCCN1CCC(=CC1)C2=CNC3=C2C=C(C=C3)SC
InChI
InChI=1S/C17H22N2S/c1-3-8-19-9-6-13(7-10-19)16-12-18-17-5-4-14(20-2)11-15(16)17/h4-6,11-12,18H,3,7-10H2,1-2H3
InChIKey
QRATYCVZAKKNDY-UHFFFAOYSA-N
Compound name
5-methylsulfanyl-3-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

286.15036 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.157636 166.6
[M+Na]+ 309.139578 175.5
[M-H]- 285.143084 170.4
[M+NH4]+ 304.184183 183.1
[M+K]+ 325.113518 168.7
[M+H-H2O]+ 269.147620 159.0
[M+HCOO]- 331.148561 180.3
[M+CH3COO]- 345.164211 177.5
[M+Na-2H]- 307.125026 166.9
[M]+ 286.14981142 167.8
[M]- 286.15090858 167.8
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