CID 145267098

2068788-06-5

Structural Information

Molecular Formula
C12H7ClF4N2OS
SMILES
CN1C(=CC(=O)C(=N1)C2=CC(=C(C=C2F)Cl)S)C(F)(F)F
InChI
InChI=1S/C12H7ClF4N2OS/c1-19-10(12(15,16)17)4-8(20)11(18-19)5-2-9(21)6(13)3-7(5)14/h2-4,21H,1H3
InChIKey
LTJDEVGNWKKZIF-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

337.9904 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.99768 173.8
[M+Na]+ 360.97962 184.7
[M+NH4]+ 356.02422 178.1
[M+K]+ 376.95356 177.3
[M-H]- 336.98312 170.9
[M+Na-2H]- 358.96507 177.6
[M]+ 337.98985 175.0
[M]- 337.99095 175.0
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

patents stripe