CID 82456

10215-25-5

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S

SMILES

C1C2=C(C=C(C=C2)N)S(=O)(=O)C3=C1C=CC(=C3)N

InChI

InChI=1S/C13H12N2O2S/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)18(16,17)12(8)6-10/h1-4,6-7H,5,14-15H2

InChIKey

UPVRZVIJGVFROW-UHFFFAOYSA-N

Compound name

10,10-dioxo-9H-thioxanthene-3,6-diamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 125
Patents: 260.06195 Da
Monoisotopic Mass: 1.4
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]+	261.069226	151.1
[M+Na]+	283.051168	161.9
[M-H]-	259.054674	156.1
[M+NH4]+	278.095773	171.8
[M+K]+	299.025108	156.4
[M+H-H2O]+	243.059210	145.3
[M+HCOO]-	305.060151	168.7
[M+CH3COO]-	319.075801	163.8
[M+Na-2H]-	281.036616	158.0
[M]+	260.06140142	151.2
[M]-	260.06249858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe