CID 248712

5557-48-2

Structural Information

Molecular Formula
C18H15ClN2O2S
SMILES
COC1=C(C(=O)N(N=C1)C2=CC=CC=C2)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H15ClN2O2S/c1-23-16-11-20-21(15-5-3-2-4-6-15)18(22)17(16)24-12-13-7-9-14(19)10-8-13/h2-11H,12H2,1H3
InChIKey
BMFALLFAWFJQMK-UHFFFAOYSA-N
Compound name
4-[(4-chlorophenyl)methylsulfanyl]-5-methoxy-2-phenylpyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0543 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06158 179.4
[M+Na]+ 381.04352 190.4
[M-H]- 357.04702 187.1
[M+NH4]+ 376.08812 191.0
[M+K]+ 397.01746 182.7
[M+H-H2O]+ 341.05156 170.0
[M+HCOO]- 403.05250 192.1
[M+CH3COO]- 417.06815 190.5
[M+Na-2H]- 379.02897 181.7
[M]+ 358.05375 186.0
[M]- 358.05485 186.0
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.