CID 14206109

3-(isothiocyanatomethyl)-4-methoxy-1h-indole

Structural Information

Molecular Formula

C₁₁H₁₀N₂OS

SMILES

COC1=CC=CC2=C1C(=CN2)CN=C=S

InChI

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

InChIKey

IMQUXUBOZWPMFX-UHFFFAOYSA-N

Compound name

3-(isothiocyanatomethyl)-4-methoxy-1H-indole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 38
Patents: 218.05139 Da
Monoisotopic Mass: 3.4
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	146.6
[M+Na]+	241.04061	159.3
[M+NH4]+	236.08521	155.4
[M+K]+	257.01455	151.5
[M-H]-	217.04411	149.0
[M+Na-2H]-	239.02606	152.5
[M]+	218.05084	149.5
[M]-	218.05194	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe