CID 135402740

Thio-dabo 3r

Structural Information

Molecular Formula
C14H14F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C14H14F2N2OS/c1-7(11-9(15)5-4-6-10(11)16)12-8(2)13(19)18-14(17-12)20-3/h4-7H,1-3H3,(H,17,18,19)
InChIKey
BJJHNPCGDRJFQW-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
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 162.0
[M+Na]+ 319.06872 173.0
[M-H]- 295.07222 163.2
[M+NH4]+ 314.11332 175.3
[M+K]+ 335.04266 166.3
[M+H-H2O]+ 279.07676 152.5
[M+HCOO]- 341.07770 174.3
[M+CH3COO]- 355.09335 201.9
[M+Na-2H]- 317.05417 160.8
[M]+ 296.07895 162.5
[M]- 296.08005 162.5
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