CID 135402741

Thio-dabo 3s

Structural Information

Molecular Formula
C16H18F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC(C)C)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H18F2N2OS/c1-8(2)22-16-19-14(10(4)15(21)20-16)9(3)13-11(17)6-5-7-12(13)18/h5-9H,1-4H3,(H,19,20,21)
InChIKey
ZQCPKQJODQWPGV-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

324.11078 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.11806 170.3
[M+Na]+ 347.10000 180.0
[M-H]- 323.10350 171.2
[M+NH4]+ 342.14460 182.3
[M+K]+ 363.07394 173.4
[M+H-H2O]+ 307.10804 160.5
[M+HCOO]- 369.10898 180.8
[M+CH3COO]- 383.12463 208.7
[M+Na-2H]- 345.08545 167.1
[M]+ 324.11023 170.9
[M]- 324.11133 170.9
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