CID 83915351

3-isocyanato-5-methoxy-1h-indole

Structural Information

Molecular Formula

C₁₀H₈N₂O₂

SMILES

COC1=CC2=C(C=C1)NC=C2N=C=O

InChI

InChI=1S/C10H8N2O2/c1-14-7-2-3-9-8(4-7)10(5-11-9)12-6-13/h2-5,11H,1H3

InChIKey

AHOXRRDAWONAMX-UHFFFAOYSA-N

Compound name

3-isocyanato-5-methoxy-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.05858 Da
Monoisotopic Mass: 2.8
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]+	189.065856	135.5
[M+Na]+	211.047798	146.4
[M-H]-	187.051304	139.8
[M+NH4]+	206.092403	156.9
[M+K]+	227.021738	143.1
[M+H-H2O]+	171.055840	129.1
[M+HCOO]-	233.056781	162.5
[M+CH3COO]-	247.072431	182.9
[M+Na-2H]-	209.033246	143.9
[M]+	188.05803142	138.7
[M]-	188.05912858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.