CID 18619270

353292-92-9

Structural Information

Molecular Formula
C12H7ClF4N2O2S
SMILES
CN1C(=CC(=O)N(C1=O)C2=CC(=C(C=C2F)Cl)S)C(F)(F)F
InChI
InChI=1S/C12H7ClF4N2O2S/c1-18-9(12(15,16)17)4-10(20)19(11(18)21)7-3-8(22)5(13)2-6(7)14/h2-4,22H,1H3
InChIKey
ZPRGFMFNRURQDU-UHFFFAOYSA-N
Compound name
3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

353.9853 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.99258 166.5
[M+Na]+ 376.97452 181.6
[M-H]- 352.97802 167.5
[M+NH4]+ 372.01912 179.4
[M+K]+ 392.94846 174.0
[M+H-H2O]+ 336.98256 156.3
[M+HCOO]- 398.98350 173.9
[M+CH3COO]- 412.99915 210.3
[M+Na-2H]- 374.95997 165.8
[M]+ 353.98475 169.2
[M]- 353.98585 169.2
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