CID 76151

5-methoxy-2-methyl-3-indoleacetic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O

InChI

InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15)

InChIKey

TXWGINUZLBAKDF-UHFFFAOYSA-N

Compound name

2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 20
References: 436
Patents: 219.08954 Da
Monoisotopic Mass: 1.9
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]+	220.09682	146.3
[M+Na]+	242.07876	156.5
[M-H]-	218.08226	148.0
[M+NH4]+	237.12336	165.6
[M+K]+	258.05270	152.8
[M+H-H2O]+	202.08680	140.7
[M+HCOO]-	264.08774	167.5
[M+CH3COO]-	278.10339	184.7
[M+Na-2H]-	240.06421	150.4
[M]+	219.08899	149.3
[M]-	219.09009	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe