CID 135402749

Thio-dabo 2a

Structural Information

Molecular Formula
C14H14F2N2OS
SMILES
CC(C)SC1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C14H14F2N2OS/c1-8(2)20-14-17-9(7-13(19)18-14)6-10-11(15)4-3-5-12(10)16/h3-5,7-8H,6H2,1-2H3,(H,17,18,19)
InChIKey
JSZPCWCYYSOCKA-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

296.0795 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08678 162.2
[M+Na]+ 319.06872 172.3
[M-H]- 295.07222 163.0
[M+NH4]+ 314.11332 175.2
[M+K]+ 335.04266 165.5
[M+H-H2O]+ 279.07676 152.4
[M+HCOO]- 341.07770 174.5
[M+CH3COO]- 355.09335 200.6
[M+Na-2H]- 317.05417 161.7
[M]+ 296.07895 162.2
[M]- 296.08005 162.2
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.