CID 21118369

1-(3-indolyl(methylthio)methylene)piperidinium iodide

Structural Information

Molecular Formula
C15H19N2S
SMILES
CSC(=[N+]1CCCCC1)C2=CNC3=CC=CC=C32
InChI
InChI=1S/C15H18N2S/c1-18-15(17-9-5-2-6-10-17)13-11-16-14-8-4-3-7-12(13)14/h3-4,7-8,11H,2,5-6,9-10H2,1H3/p+1
InChIKey
DPPNXINXTBLKJP-UHFFFAOYSA-O
Compound name
3-[methylsulfanyl(piperidin-1-ium-1-ylidene)methyl]-1H-indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.1269 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13418 159.2
[M+Na]+ 282.11612 165.9
[M-H]- 258.11962 162.7
[M+NH4]+ 277.16072 175.8
[M+K]+ 298.09006 154.6
[M+H-H2O]+ 242.12416 154.4
[M+HCOO]- 304.12510 171.1
[M+CH3COO]- 318.14075 183.0
[M+Na-2H]- 280.10157 162.3
[M]+ 259.12635 154.7
[M]- 259.12745 154.7
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.