CID 80412

6259-19-4

Structural Information

Molecular Formula

C₁₂H₁₀N₂O₂S

SMILES

C1=CC2=C(C=C1N)S(=O)(=O)C3=C2C=CC(=C3)N

InChI

InChI=1S/C12H10N2O2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)17(15,16)11(9)5-7/h1-6H,13-14H2

InChIKey

FUXZRRZSHWQAAA-UHFFFAOYSA-N

Compound name

5,5-dioxodibenzothiophene-3,7-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 724
Patents: 246.0463 Da
Monoisotopic Mass: 1.1
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]+	247.053576	147.9
[M+Na]+	269.035518	160.4
[M-H]-	245.039024	153.9
[M+NH4]+	264.080123	171.4
[M+K]+	285.009458	154.9
[M+H-H2O]+	229.043560	143.3
[M+HCOO]-	291.044501	168.2
[M+CH3COO]-	305.060151	162.0
[M+Na-2H]-	267.020966	153.7
[M]+	246.04575142	150.1
[M]-	246.04684858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe