CID 38617

Tixanox

Structural Information

Molecular Formula

C₁₅H₁₀O₅S

SMILES

CS(=O)C1=CC2=C(C=C1)OC3=C(C2=O)C=C(C=C3)C(=O)O

InChI

InChI=1S/C15H10O5S/c1-21(19)9-3-5-13-11(7-9)14(16)10-6-8(15(17)18)2-4-12(10)20-13/h2-7H,1H3,(H,17,18)

InChIKey

PCVFKIXSNYJABV-UHFFFAOYSA-N

Compound name

7-methylsulfinyl-9-oxoxanthene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 272
Patents: 302.0249 Da
Monoisotopic Mass: 2.2
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]+	303.032176	160.2
[M+Na]+	325.014118	171.4
[M-H]-	301.017624	166.3
[M+NH4]+	320.058723	176.1
[M+K]+	340.988058	168.5
[M+H-H2O]+	285.022160	153.9
[M+HCOO]-	347.023101	175.8
[M+CH3COO]-	361.038751	200.7
[M+Na-2H]-	322.999566	165.9
[M]+	302.02435142	167.7
[M]-	302.02544858	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe