CID 135402750

Thio-dabo 5cc

Structural Information

Molecular Formula
C15H16F2N2OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C15H16F2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKey
JZEXVASPUCGEGB-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

310.09515 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10243 166.6
[M+Na]+ 333.08437 176.3
[M-H]- 309.08787 167.2
[M+NH4]+ 328.12897 179.0
[M+K]+ 349.05831 169.2
[M+H-H2O]+ 293.09241 156.6
[M+HCOO]- 355.09335 178.5
[M+CH3COO]- 369.10900 203.6
[M+Na-2H]- 331.06982 165.6
[M]+ 310.09460 166.9
[M]- 310.09570 166.9
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.