CID 6420118

Cp-744809

Structural Information

Molecular Formula

C₁₃H₉ClN₂O₄S

SMILES

CC1=C(OC2=C1C=C(C=C2)Cl)S(=O)(=O)C3=NNC(=O)C=C3

InChI

InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

InChIKey

FXFPQPNUMWQRAO-UHFFFAOYSA-N

Compound name

3-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 243
Patents: 323.99716 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]+	325.00444	169.2
[M+Na]+	346.98638	185.1
[M+NH4]+	342.03098	176.1
[M+K]+	362.96032	178.9
[M-H]-	322.98988	172.1
[M+Na-2H]-	344.97183	175.5
[M]+	323.99661	173.1
[M]-	323.99771	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe