CID 5723

Zardaverine

Structural Information

Molecular Formula

C₁₂H₁₀F₂N₂O₃

SMILES

COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F

InChI

InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

InChIKey

HJMQDJPMQIHLPB-UHFFFAOYSA-N

Compound name

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 71
References: 2790
Patents: 268.06595 Da
Monoisotopic Mass: 2.2
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]+	269.07323	154.5
[M+Na]+	291.05517	164.2
[M-H]-	267.05867	155.3
[M+NH4]+	286.09977	167.5
[M+K]+	307.02911	160.1
[M+H-H2O]+	251.06321	144.1
[M+HCOO]-	313.06415	173.0
[M+CH3COO]-	327.07980	194.0
[M+Na-2H]-	289.04062	158.7
[M]+	268.06540	154.0
[M]-	268.06650	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe