CID 135492513

Mc 1157

Structural Information

Molecular Formula
C15H16F2N2OS2
SMILES
CCC1=C(N=C(NC1=O)SCSC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H16F2N2OS2/c1-3-9-13(7-10-11(16)5-4-6-12(10)17)18-15(19-14(9)20)22-8-21-2/h4-6H,3,7-8H2,1-2H3,(H,18,19,20)
InChIKey
IJMDBPGOAPDHSE-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-(methylsulfanylmethylsulfanyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0672 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07448 168.9
[M+Na]+ 365.05642 179.6
[M-H]- 341.05992 169.3
[M+NH4]+ 360.10102 180.7
[M+K]+ 381.03036 170.5
[M+H-H2O]+ 325.06446 159.4
[M+HCOO]- 387.06540 176.5
[M+CH3COO]- 401.08105 208.2
[M+Na-2H]- 363.04187 166.6
[M]+ 342.06665 171.0
[M]- 342.06775 171.0
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.