CID 3054009

70661-80-2

Structural Information

Molecular Formula

C₆H₅N₃O₃S

SMILES

C1=CC2=C(NC(=O)NS2(=O)=O)N=C1

InChI

InChI=1S/C6H5N3O3S/c10-6-8-5-4(2-1-3-7-5)13(11,12)9-6/h1-3H,(H2,7,8,9,10)

InChIKey

REIOLZVTBJXGNA-UHFFFAOYSA-N

Compound name

1,1-dioxo-4H-pyrido[2,3-e][1,2,4]thiadiazin-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 199.00516 Da
Monoisotopic Mass: -0.6
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]+	200.01244	138.6
[M+Na]+	221.99438	150.4
[M+NH4]+	217.03898	146.4
[M+K]+	237.96832	142.1
[M-H]-	197.99788	137.2
[M+Na-2H]-	219.97983	143.8
[M]+	199.00461	140.1
[M]-	199.00571	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe