CID 135429695

Chembl210820

Structural Information

Molecular Formula
C18H12Cl2F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2=C(C=C(C=C2)F)F)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C18H12Cl2F2N2OS/c1-9-15(8-11-12(19)3-2-4-13(11)20)23-18(24-17(9)25)26-16-6-5-10(21)7-14(16)22/h2-7H,8H2,1H3,(H,23,24,25)
InChIKey
UKFUSHNRNJTGQX-UHFFFAOYSA-N
Compound name
4-[(2,6-dichlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.00156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.00884 184.2
[M+Na]+ 434.99078 197.5
[M-H]- 410.99428 188.0
[M+NH4]+ 430.03538 194.3
[M+K]+ 450.96472 187.0
[M+H-H2O]+ 394.99882 174.5
[M+HCOO]- 456.99976 188.0
[M+CH3COO]- 471.01541 193.9
[M+Na-2H]- 432.97623 182.3
[M]+ 412.00101 188.4
[M]- 412.00211 188.4
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.