CID 135429691

Chembl208593

Structural Information

Molecular Formula
C18H13ClF2N2OS
SMILES
CC1=C(N=C(NC1=O)SC2=CC=C(C=C2)Cl)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H13ClF2N2OS/c1-10-16(9-13-14(20)3-2-4-15(13)21)22-18(23-17(10)24)25-12-7-5-11(19)6-8-12/h2-8H,9H2,1H3,(H,22,23,24)
InChIKey
RFNWXQWXVZTCAP-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanyl-4-[(2,6-difluorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.04053 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04781 180.8
[M+Na]+ 401.02975 193.2
[M-H]- 377.03325 184.9
[M+NH4]+ 396.07435 191.4
[M+K]+ 417.00369 183.1
[M+H-H2O]+ 361.03779 170.3
[M+HCOO]- 423.03873 189.6
[M+CH3COO]- 437.05438 190.8
[M+Na-2H]- 399.01520 180.1
[M]+ 378.03998 183.2
[M]- 378.04108 183.2
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.