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

5
Patents

286.15036 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15764 166.6
[M+Na]+ 309.13958 175.5
[M-H]- 285.14308 170.4
[M+NH4]+ 304.18418 183.1
[M+K]+ 325.11352 168.7
[M+H-H2O]+ 269.14762 159.0
[M+HCOO]- 331.14856 180.3
[M+CH3COO]- 345.16421 177.5
[M+Na-2H]- 307.12503 166.9
[M]+ 286.14981 167.8
[M]- 286.15091 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