CID 135434840

Chembl239120

Structural Information

Molecular Formula
C16H17F2N3OS
SMILES
CC1=C(N=C(NC1=O)N2CCSCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H17F2N3OS/c1-10-14(9-11-12(17)3-2-4-13(11)18)19-16(20-15(10)22)21-5-7-23-8-6-21/h2-4H,5-9H2,1H3,(H,19,20,22)
InChIKey
GBHJDYYVUAWLLF-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-thiomorpholin-4-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.10605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11333 175.8
[M+Na]+ 360.09527 184.7
[M-H]- 336.09877 177.6
[M+NH4]+ 355.13987 185.3
[M+K]+ 376.06921 176.6
[M+H-H2O]+ 320.10331 164.2
[M+HCOO]- 382.10425 184.3
[M+CH3COO]- 396.11990 184.3
[M+Na-2H]- 358.08072 174.2
[M]+ 337.10550 171.3
[M]- 337.10660 171.3
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.