CID 71504254

943026-20-8

Structural Information

Molecular Formula

C₇H₆N₂O₂S

SMILES

C1CSC2=C(O1)N=NC(=C2)C=O

InChI

InChI=1S/C7H6N2O2S/c10-4-5-3-6-7(9-8-5)11-1-2-12-6/h3-4H,1-2H2

InChIKey

LIFFMBSRKRXMOY-UHFFFAOYSA-N

Compound name

6,7-dihydro-[1,4]oxathiino[2,3-c]pyridazine-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 77
Patents: 182.015 Da
Monoisotopic Mass: 0.2
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]+	183.022276	132.0
[M+Na]+	205.004218	141.4
[M-H]-	181.007724	134.6
[M+NH4]+	200.048823	149.6
[M+K]+	220.978158	139.9
[M+H-H2O]+	165.012260	125.2
[M+HCOO]-	227.013201	146.5
[M+CH3COO]-	241.028851	145.2
[M+Na-2H]-	202.989666	139.4
[M]+	182.01445142	133.5
[M]-	182.01554858	133.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe