CID 135771933

Chembl239064

Structural Information

Molecular Formula
C17H19F2N3OS
SMILES
CC1=C(N=C(NC1=O)N2CCSCC2)C(C)C3=C(C=CC=C3F)F
InChI
InChI=1S/C17H19F2N3OS/c1-10(14-12(18)4-3-5-13(14)19)15-11(2)16(23)21-17(20-15)22-6-8-24-9-7-22/h3-5,10H,6-9H2,1-2H3,(H,20,21,23)
InChIKey
ZUVVXYGGMSOHJK-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-thiomorpholin-4-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

351.1217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12898 179.5
[M+Na]+ 374.11092 187.6
[M-H]- 350.11442 181.2
[M+NH4]+ 369.15552 188.4
[M+K]+ 390.08486 179.8
[M+H-H2O]+ 334.11896 168.0
[M+HCOO]- 396.11990 186.7
[M+CH3COO]- 410.13555 187.5
[M+Na-2H]- 372.09637 176.5
[M]+ 351.12115 174.8
[M]- 351.12225 174.8
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.