CID 14206111

3-(isothiocyanatomethyl)-1-methoxy-1h-indole

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

CON1C=C(C2=CC=CC=C21)CN=C=S

InChI

InChI=1S/C11H10N2OS/c1-14-13-7-9(6-12-8-15)10-4-2-3-5-11(10)13/h2-5,7H,6H2,1H3

InChIKey

FLURSKCCKANNKS-UHFFFAOYSA-N

Compound name

3-(isothiocyanatomethyl)-1-methoxyindole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 218.05139 Da
Monoisotopic Mass: 3.7
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]+	219.05867	146.5
[M+Na]+	241.04061	159.8
[M+NH4]+	236.08521	155.7
[M+K]+	257.01455	151.7
[M-H]-	217.04411	149.5
[M+Na-2H]-	239.02606	153.0
[M]+	218.05084	149.7
[M]-	218.05194	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe