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 163.7
[M+Na]+ 360.97962 178.1
[M-H]- 336.98312 164.4
[M+NH4]+ 356.02422 177.2
[M+K]+ 376.95356 170.4
[M+H-H2O]+ 320.98766 153.4
[M+HCOO]- 382.98860 170.9
[M+CH3COO]- 397.00425 207.6
[M+Na-2H]- 358.96507 163.6
[M]+ 337.98985 165.4
[M]- 337.99095 165.4
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