CID 3086919

3(2h)-pyridazinone, 4,5-dihydro-2-(6-methyl-2-benzothiazolyl)-6-phenyl-

Structural Information

Molecular Formula
C18H15N3OS
SMILES
CC1=CC2=C(C=C1)N=C(S2)N3C(=O)CCC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C18H15N3OS/c1-12-7-8-15-16(11-12)23-18(19-15)21-17(22)10-9-14(20-21)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3
InChIKey
NXKDOUJREVFILE-UHFFFAOYSA-N
Compound name
2-(6-methyl-1,3-benzothiazol-2-yl)-6-phenyl-4,5-dihydropyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.0936 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10088 174.2
[M+Na]+ 344.08282 185.5
[M-H]- 320.08632 181.9
[M+NH4]+ 339.12742 188.1
[M+K]+ 360.05676 178.4
[M+H-H2O]+ 304.09086 164.9
[M+HCOO]- 366.09180 189.5
[M+CH3COO]- 380.10745 185.6
[M+Na-2H]- 342.06827 175.8
[M]+ 321.09305 176.5
[M]- 321.09415 176.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.