CID 391442

Nsc690646

Structural Information

Molecular Formula

C₁₃H₁₄N₂OS

SMILES

C1COCCN1C(=S)C2=CNC3=CC=CC=C32

InChI

InChI=1S/C13H14N2OS/c17-13(15-5-7-16-8-6-15)11-9-14-12-4-2-1-3-10(11)12/h1-4,9,14H,5-8H2

InChIKey

LPNFNROQKIYLPG-UHFFFAOYSA-N

Compound name

1H-indol-3-yl(morpholin-4-yl)methanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 6
Patents: 246.08269 Da
Monoisotopic Mass: 2.1
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]+	247.08997	152.7
[M+Na]+	269.07191	160.7
[M-H]-	245.07541	157.0
[M+NH4]+	264.11651	168.8
[M+K]+	285.04585	156.6
[M+H-H2O]+	229.07995	145.8
[M+HCOO]-	291.08089	165.1
[M+CH3COO]-	305.09654	164.1
[M+Na-2H]-	267.05736	155.1
[M]+	246.08214	151.0
[M]-	246.08324	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe