CID 96869

2,3,7-trimethylindole

Structural Information

Molecular Formula

C₁₁H₁₃N

SMILES

CC1=C2C(=CC=C1)C(=C(N2)C)C

InChI

InChI=1S/C11H13N/c1-7-5-4-6-10-8(2)9(3)12-11(7)10/h4-6,12H,1-3H3

InChIKey

USKKDNORVCJALM-UHFFFAOYSA-N

Compound name

2,3,7-trimethyl-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 159.1048 Da
Monoisotopic Mass: 3.2
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]+	160.112076	132.1
[M+Na]+	182.094018	143.7
[M-H]-	158.097524	135.3
[M+NH4]+	177.138623	155.0
[M+K]+	198.067958	139.4
[M+H-H2O]+	142.102060	126.9
[M+HCOO]-	204.103001	155.4
[M+CH3COO]-	218.118651	147.0
[M+Na-2H]-	180.079466	138.4
[M]+	159.10425142	133.6
[M]-	159.10534858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe