CID 135508829

Mc 1214

Structural Information

Molecular Formula
C15H16F2N2OS2
SMILES
CC1=C(N=C(NC1=O)SCSC)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C15H16F2N2OS2/c1-8(12-10(16)5-4-6-11(12)17)13-9(2)14(20)19-15(18-13)22-7-21-3/h4-6,8H,7H2,1-3H3,(H,18,19,20)
InChIKey
QKHMIOWZWRQDNX-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.07448 168.7
[M+Na]+ 365.05642 179.0
[M-H]- 341.05992 169.2
[M+NH4]+ 360.10102 180.3
[M+K]+ 381.03036 170.5
[M+H-H2O]+ 325.06446 159.4
[M+HCOO]- 387.06540 175.1
[M+CH3COO]- 401.08105 209.0
[M+Na-2H]- 363.04187 165.5
[M]+ 342.06665 170.3
[M]- 342.06775 170.3
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.