CID 15778451

3-methyl-4,5,6,7-tetrahydro-1h-indole

Structural Information

Molecular Formula

C₉H₁₃N

SMILES

CC1=CNC2=C1CCCC2

InChI

InChI=1S/C9H13N/c1-7-6-10-9-5-3-2-4-8(7)9/h6,10H,2-5H2,1H3

InChIKey

KWKQZBFWQRZNEE-UHFFFAOYSA-N

Compound name

3-methyl-4,5,6,7-tetrahydro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 135.1048 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]+	136.112076	128.5
[M+Na]+	158.094018	135.8
[M-H]-	134.097524	130.0
[M+NH4]+	153.138623	151.3
[M+K]+	174.067958	132.7
[M+H-H2O]+	118.102060	122.8
[M+HCOO]-	180.103001	148.0
[M+CH3COO]-	194.118651	141.6
[M+Na-2H]-	156.079466	134.1
[M]+	135.10425142	124.0
[M]-	135.10534858	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe