CID 14206105

3-(isothiocyanatomethyl)-1h-indole

Structural Information

Molecular Formula

C₁₀H₈N₂S

SMILES

C1=CC=C2C(=C1)C(=CN2)CN=C=S

InChI

InChI=1S/C10H8N2S/c13-7-11-5-8-6-12-10-4-2-1-3-9(8)10/h1-4,6,12H,5H2

InChIKey

IUGVJHWSHLFGAU-UHFFFAOYSA-N

Compound name

3-(isothiocyanatomethyl)-1H-indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 59
Patents: 188.04082 Da
Monoisotopic Mass: 3.3
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]+	189.04810	138.3
[M+Na]+	211.03004	151.4
[M+NH4]+	206.07464	147.9
[M+K]+	227.00398	143.1
[M-H]-	187.03354	141.3
[M+Na-2H]-	209.01549	145.2
[M]+	188.04027	141.5
[M]-	188.04137	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe