CID 202979

Brn 0650989

Structural Information

Molecular Formula

C₁₃H₁₆N₂S

SMILES

CC1CNCC2=C1C3=C(N2)C=CC(=C3)SC

InChI

InChI=1S/C13H16N2S/c1-8-6-14-7-12-13(8)10-5-9(16-2)3-4-11(10)15-12/h3-5,8,14-15H,6-7H2,1-2H3

InChIKey

LJOVJZAMLTYHOB-UHFFFAOYSA-N

Compound name

4-methyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.10342 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.110696	149.8
[M+Na]+	255.092638	160.0
[M-H]-	231.096144	150.4
[M+NH4]+	250.137243	169.2
[M+K]+	271.066578	153.4
[M+H-H2O]+	215.100680	144.2
[M+HCOO]-	277.101621	161.7
[M+CH3COO]-	291.117271	161.4
[M+Na-2H]-	253.078086	152.6
[M]+	232.10287142	149.4
[M]-	232.10396858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.