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
2
Annotation Hits

5
References

243
Patents

323.99716 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.00444 168.4
[M+Na]+ 346.98638 182.8
[M-H]- 322.98988 175.1
[M+NH4]+ 342.03098 182.9
[M+K]+ 362.96032 177.3
[M+H-H2O]+ 306.99442 162.6
[M+HCOO]- 368.99536 180.3
[M+CH3COO]- 383.01101 181.4
[M+Na-2H]- 344.97183 173.2
[M]+ 323.99661 176.9
[M]- 323.99771 176.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe