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

1
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

patents stripe