CID 18525783

4-isocyanato-1-methyl-1h-indole

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

CN1C=CC2=C(C=CC=C21)N=C=O

InChI

InChI=1S/C10H8N2O/c1-12-6-5-8-9(11-7-13)3-2-4-10(8)12/h2-6H,1H3

InChIKey

TVGVHXVLMROUII-UHFFFAOYSA-N

Compound name

4-isocyanato-1-methylindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 172.06366 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]+	173.07094	131.9
[M+Na]+	195.05288	143.5
[M-H]-	171.05638	137.6
[M+NH4]+	190.09748	154.8
[M+K]+	211.02682	140.5
[M+H-H2O]+	155.06092	125.5
[M+HCOO]-	217.06186	160.2
[M+CH3COO]-	231.07751	183.4
[M+Na-2H]-	193.03833	140.8
[M]+	172.06311	135.6
[M]-	172.06421	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe