CID 45782784

Methyl 2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₅

SMILES

COC(=O)CC1(C2=C(C=CC(=C2)O)NC1=O)O

InChI

InChI=1S/C11H11NO5/c1-17-9(14)5-11(16)7-4-6(13)2-3-8(7)12-10(11)15/h2-4,13,16H,5H2,1H3,(H,12,15)

InChIKey

YPPHXVJCTQPTBV-UHFFFAOYSA-N

Compound name

methyl 2-(3,5-dihydroxy-2-oxo-1H-indol-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 237.06372 Da
Monoisotopic Mass: 0.1
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]+	238.070996	148.8
[M+Na]+	260.052938	158.0
[M-H]-	236.056444	148.7
[M+NH4]+	255.097543	168.2
[M+K]+	276.026878	154.8
[M+H-H2O]+	220.060980	144.2
[M+HCOO]-	282.061921	166.4
[M+CH3COO]-	296.077571	182.5
[M+Na-2H]-	258.038386	152.7
[M]+	237.06317142	149.2
[M]-	237.06426858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe