CID 411278

Thionol

Structural Information

Molecular Formula

C₁₂H₇NO₂S

SMILES

C1=CC2=C(C=C1O)SC3=CC(=O)C=CC3=N2

InChI

InChI=1S/C12H7NO2S/c14-7-1-3-9-11(5-7)16-12-6-8(15)2-4-10(12)13-9/h1-6,14H

InChIKey

GSEOMGSFLQCKRO-UHFFFAOYSA-N

Compound name

7-hydroxyphenothiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 229.01974 Da
Monoisotopic Mass: 1.7
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]+	230.02702	142.9
[M+Na]+	252.00896	154.6
[M-H]-	228.01246	146.7
[M+NH4]+	247.05356	162.1
[M+K]+	267.98290	149.3
[M+H-H2O]+	212.01700	136.8
[M+HCOO]-	274.01794	159.0
[M+CH3COO]-	288.03359	156.3
[M+Na-2H]-	249.99441	150.9
[M]+	229.01919	145.9
[M]-	229.02029	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe