CID 135402742

Thio-dabo 3t

Structural Information

Molecular Formula
C17H20F2N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C17H20F2N2OS/c1-5-9(2)23-17-20-15(11(4)16(22)21-17)10(3)14-12(18)7-6-8-13(14)19/h6-10H,5H2,1-4H3,(H,20,21,22)
InChIKey
QIUAPKYBHDKVCU-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

338.12643 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13371 174.7
[M+Na]+ 361.11565 184.0
[M-H]- 337.11915 175.4
[M+NH4]+ 356.16025 186.2
[M+K]+ 377.08959 177.1
[M+H-H2O]+ 321.12369 164.8
[M+HCOO]- 383.12463 184.9
[M+CH3COO]- 397.14028 211.6
[M+Na-2H]- 359.10110 171.1
[M]+ 338.12588 175.6
[M]- 338.12698 175.6
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

patents stripe