CID 135508826

Mc 1161

Structural Information

Molecular Formula
C13H12F2N2OS2
SMILES
CSCSC1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C13H12F2N2OS2/c1-19-7-20-13-16-8(6-12(18)17-13)5-9-10(14)3-2-4-11(9)15/h2-4,6H,5,7H2,1H3,(H,16,17,18)
InChIKey
VEIOOOYOMMAVCG-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

314.03592 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04320 160.6
[M+Na]+ 337.02514 171.5
[M-H]- 313.02864 161.0
[M+NH4]+ 332.06974 173.2
[M+K]+ 352.99908 162.8
[M+H-H2O]+ 297.03318 151.4
[M+HCOO]- 359.03412 168.9
[M+CH3COO]- 373.04977 201.2
[M+Na-2H]- 335.01059 159.9
[M]+ 314.03537 161.7
[M]- 314.03647 161.7
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