CID 45092711

18871-10-8

Structural Information

Molecular Formula

C₁₀H₈N₂

SMILES

CC1=CC2=C(N1)C=C(C=C2)C#N

InChI

InChI=1S/C10H8N2/c1-7-4-9-3-2-8(6-11)5-10(9)12-7/h2-5,12H,1H3

InChIKey

NYCPCICJNXATMH-UHFFFAOYSA-N

Compound name

2-methyl-1H-indole-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 156.06874 Da
Monoisotopic Mass: 2.2
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]+	157.076016	134.6
[M+Na]+	179.057958	147.6
[M-H]-	155.061464	136.5
[M+NH4]+	174.102563	154.6
[M+K]+	195.031898	141.5
[M+H-H2O]+	139.066000	122.2
[M+HCOO]-	201.066941	154.4
[M+CH3COO]-	215.082591	147.4
[M+Na-2H]-	177.043406	141.2
[M]+	156.06819142	130.0
[M]-	156.06928858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe