CID 135457358

Mc 1038

Structural Information

Molecular Formula
C17H20F2N2OS
SMILES
CCC1=C(N=C(NC1=O)SC(C)CC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C17H20F2N2OS/c1-4-10(3)23-17-20-15(11(5-2)16(22)21-17)9-12-13(18)7-6-8-14(12)19/h6-8,10H,4-5,9H2,1-3H3,(H,20,21,22)
InChIKey
CVMYPBYQIQIBCV-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.12643 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13371 175.3
[M+Na]+ 361.11565 184.9
[M-H]- 337.11915 175.8
[M+NH4]+ 356.16025 186.8
[M+K]+ 377.08959 177.4
[M+H-H2O]+ 321.12369 165.1
[M+HCOO]- 383.12463 186.5
[M+CH3COO]- 397.14028 210.7
[M+Na-2H]- 359.10110 172.6
[M]+ 338.12588 176.7
[M]- 338.12698 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.