CID 131100

Org-9935

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CC1CC(=O)NN=C1C2=CC3=CC(=C(C=C3S2)OC)OC
InChI
InChI=1S/C15H16N2O3S/c1-8-4-14(18)16-17-15(8)13-6-9-5-10(19-2)11(20-3)7-12(9)21-13/h5-8H,4H2,1-3H3,(H,16,18)
InChIKey
KIYDKXDCNSPKQQ-UHFFFAOYSA-N
Compound name
3-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

45
Patents

304.08817 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 169.1
[M+Na]+ 327.07739 182.8
[M+NH4]+ 322.12199 176.8
[M+K]+ 343.05133 175.9
[M-H]- 303.08089 171.8
[M+Na-2H]- 325.06284 174.3
[M]+ 304.08762 172.3
[M]- 304.08872 172.3
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