CID 135465424

Chembl410272

Structural Information

Molecular Formula
C19H15F2N3O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)[N+](=O)[O-])CC3=C(C=CC=C3F)F
InChI
InChI=1S/C19H15F2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKey
VQRIRMQKLXOJEO-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

403.08023 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08751 189.2
[M+Na]+ 426.06945 197.7
[M-H]- 402.07295 193.1
[M+NH4]+ 421.11405 196.3
[M+K]+ 442.04339 185.0
[M+H-H2O]+ 386.07749 181.5
[M+HCOO]- 448.07843 202.9
[M+CH3COO]- 462.09408 214.4
[M+Na-2H]- 424.05490 190.6
[M]+ 403.07968 187.7
[M]- 403.08078 187.7
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.