CID 135429692

Chembl211343

Structural Information

Molecular Formula
C19H16F2N2O2S
SMILES
CC1=C(N=C(NC1=O)SC2=CC=C(C=C2)OC)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C19H16F2N2O2S/c1-11-17(10-14-15(20)4-3-5-16(14)21)22-19(23-18(11)24)26-13-8-6-12(25-2)7-9-13/h3-9H,10H2,1-2H3,(H,22,23,24)
InChIKey
RWLFVILYTQHYRD-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(4-methoxyphenyl)sulfanyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.09006 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.09734 184.6
[M+Na]+ 397.07928 195.7
[M-H]- 373.08278 188.7
[M+NH4]+ 392.12388 194.3
[M+K]+ 413.05322 187.2
[M+H-H2O]+ 357.08732 173.0
[M+HCOO]- 419.08826 197.7
[M+CH3COO]- 433.10391 194.2
[M+Na-2H]- 395.06473 183.7
[M]+ 374.08951 186.4
[M]- 374.09061 186.4
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.