CID 135429689

Chembl379575

Structural Information

Molecular Formula
C18H12F4N2OS
SMILES
CC1=C(N=C(NC1=O)SC2=C(C=C(C=C2)F)F)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H12F4N2OS/c1-9-15(8-11-12(20)3-2-4-13(11)21)23-18(24-17(9)25)26-16-6-5-10(19)7-14(16)22/h2-7H,8H2,1H3,(H,23,24,25)
InChIKey
KUFNFQHBXOOMBQ-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)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

380.06064 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06792 182.3
[M+Na]+ 403.04986 195.1
[M-H]- 379.05336 184.2
[M+NH4]+ 398.09446 192.0
[M+K]+ 419.02380 185.2
[M+H-H2O]+ 363.05790 169.4
[M+HCOO]- 425.05884 193.4
[M+CH3COO]- 439.07449 191.7
[M+Na-2H]- 401.03531 179.9
[M]+ 380.06009 180.9
[M]- 380.06119 180.9
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.