CID 2759866

227960-12-5

Structural Information

Molecular Formula

C₁₁H₁₁NO₂

SMILES

CC1=CC2=C(C=C1)NC=C2C(=O)OC

InChI

InChI=1S/C11H11NO2/c1-7-3-4-10-8(5-7)9(6-12-10)11(13)14-2/h3-6,12H,1-2H3

InChIKey

ZECAAQDHFZNFPB-UHFFFAOYSA-N

Compound name

methyl 5-methyl-1H-indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 189.07898 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]+	190.08626	139.0
[M+Na]+	212.06820	152.2
[M+NH4]+	207.11280	147.3
[M+K]+	228.04214	147.9
[M-H]-	188.07170	140.1
[M+Na-2H]-	210.05365	144.9
[M]+	189.07843	141.1
[M]-	189.07953	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe