CID 24229590

1-methylindolin-5-yl isocyanate

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

CN1CCC2=C1C=CC(=C2)N=C=O

InChI

InChI=1S/C10H10N2O/c1-12-5-4-8-6-9(11-7-13)2-3-10(8)12/h2-3,6H,4-5H2,1H3

InChIKey

ZHBVXJDYCNQFSO-UHFFFAOYSA-N

Compound name

5-isocyanato-1-methyl-2,3-dihydroindole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 174.07932 Da
Monoisotopic Mass: 2.9
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]+	175.086596	134.6
[M+Na]+	197.068538	144.0
[M-H]-	173.072044	139.5
[M+NH4]+	192.113143	157.2
[M+K]+	213.042478	141.5
[M+H-H2O]+	157.076580	128.1
[M+HCOO]-	219.077521	160.0
[M+CH3COO]-	233.093171	184.0
[M+Na-2H]-	195.053986	141.5
[M]+	174.07877142	135.4
[M]-	174.07986858	135.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe