CID 82073

7598-91-6

Structural Information

Molecular Formula

C₁₂H₁₃NO₃

SMILES

CCOC(=O)C1=C(NC2=C1C=C(C=C2)O)C

InChI

InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

InChIKey

BSNHKSUAAMJXBB-UHFFFAOYSA-N

Compound name

ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 86
Patents: 219.08954 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]+	220.096816	146.6
[M+Na]+	242.078758	156.9
[M-H]-	218.082264	148.3
[M+NH4]+	237.123363	165.9
[M+K]+	258.052698	153.1
[M+H-H2O]+	202.086800	141.0
[M+HCOO]-	264.087741	167.8
[M+CH3COO]-	278.103391	184.0
[M+Na-2H]-	240.064206	150.7
[M]+	219.08899142	149.5
[M]-	219.09008858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe