CID 135475502

Chembl88943

Structural Information

Molecular Formula

C₆H₆N₂O₂S₂

SMILES

C1=C(SSC(=C1)/C=N/O)/C=N/O

InChI

InChI=1S/C6H6N2O2S2/c9-7-3-5-1-2-6(4-8-10)12-11-5/h1-4,9-10H/b7-3+,8-4+

InChIKey

PKWBGUKZOSMOIJ-FCXRPNKRSA-N

Compound name

(NE)-N-[[6-[(E)-hydroxyiminomethyl]dithiin-3-yl]methylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.98708 Da
Monoisotopic Mass: 1.3
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]+	202.99436	136.5
[M+Na]+	224.97630	143.8
[M-H]-	200.97980	139.8
[M+NH4]+	220.02090	155.4
[M+K]+	240.95024	139.3
[M+H-H2O]+	184.98434	130.2
[M+HCOO]-	246.98528	151.9
[M+CH3COO]-	261.00093	183.2
[M+Na-2H]-	222.96175	140.2
[M]+	201.98653	136.7
[M]-	201.98763	136.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.