CID 612991

Methyl 5-hydroxy-1,2-dimethyl-1h-indole-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CC1=C(C2=C(N1C)C=CC(=C2)O)C(=O)OC

InChI

InChI=1S/C12H13NO3/c1-7-11(12(15)16-3)9-6-8(14)4-5-10(9)13(7)2/h4-6,14H,1-3H3

InChIKey

JTPMSTFUJJHJRW-UHFFFAOYSA-N

Compound name

methyl 5-hydroxy-1,2-dimethylindole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
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	145.4
[M+Na]+	242.07876	157.1
[M-H]-	218.08226	148.9
[M+NH4]+	237.12336	165.8
[M+K]+	258.05270	154.2
[M+H-H2O]+	202.08680	139.9
[M+HCOO]-	264.08774	168.1
[M+CH3COO]-	278.10339	187.7
[M+Na-2H]-	240.06421	149.3
[M]+	219.08899	150.6
[M]-	219.09009	150.6

Literature stripe

literature stripe

Patent stripe

patents stripe