CID 3054999

1h-indene-1,3(2h)-dione, 2-hydroxy-2-(2-hydroxy-4-methyl-5-(methylthio)phenyl)-

Structural Information

Molecular Formula

C₁₇H₁₄O₄S

SMILES

CC1=CC(=C(C=C1SC)C2(C(=O)C3=CC=CC=C3C2=O)O)O

InChI

InChI=1S/C17H14O4S/c1-9-7-13(18)12(8-14(9)22-2)17(21)15(19)10-5-3-4-6-11(10)16(17)20/h3-8,18,21H,1-2H3

InChIKey

QNWHMDNJSFSRIE-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(2-hydroxy-4-methyl-5-methylsulfanylphenyl)indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.06128 Da
Monoisotopic Mass: 2.8
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]+	315.068556	168.5
[M+Na]+	337.050498	179.8
[M-H]-	313.054004	175.0
[M+NH4]+	332.095103	187.9
[M+K]+	353.024438	174.1
[M+H-H2O]+	297.058540	163.8
[M+HCOO]-	359.059481	184.1
[M+CH3COO]-	373.075131	201.1
[M+Na-2H]-	335.035946	169.2
[M]+	314.06073142	173.0
[M]-	314.06182858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.