CID 23149144

1-(chloromethyl)-1h-indole-3-carbonitrile

Structural Information

Molecular Formula

C₁₀H₇ClN₂

SMILES

C1=CC=C2C(=C1)C(=CN2CCl)C#N

InChI

InChI=1S/C10H7ClN2/c11-7-13-6-8(5-12)9-3-1-2-4-10(9)13/h1-4,6H,7H2

InChIKey

LAWPSHCWHBBAIT-UHFFFAOYSA-N

Compound name

1-(chloromethyl)indole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 190.02977 Da
Monoisotopic Mass: 2.3
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]+	191.037046	140.5
[M+Na]+	213.018988	154.6
[M-H]-	189.022494	143.3
[M+NH4]+	208.063593	160.6
[M+K]+	228.992928	147.4
[M+H-H2O]+	173.027030	128.1
[M+HCOO]-	235.027971	157.4
[M+CH3COO]-	249.043621	153.4
[M+Na-2H]-	211.004436	146.9
[M]+	190.02922142	139.2
[M]-	190.03031858	139.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe