CID 135508822

Mc 1143

Structural Information

Molecular Formula
C18H22F2N2OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)C(C)C)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C18H22F2N2OS/c1-5-11(4)24-18-21-15(16(10(2)3)17(23)22-18)9-12-13(19)7-6-8-14(12)20/h6-8,10-11H,5,9H2,1-4H3,(H,21,22,23)
InChIKey
CQPDJTWSLQBOLF-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.1421 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.14938 179.1
[M+Na]+ 375.13132 188.0
[M-H]- 351.13482 179.6
[M+NH4]+ 370.17592 190.0
[M+K]+ 391.10526 180.9
[M+H-H2O]+ 335.13936 169.0
[M+HCOO]- 397.14030 189.0
[M+CH3COO]- 411.15595 214.5
[M+Na-2H]- 373.11677 175.0
[M]+ 352.14155 180.4
[M]- 352.14265 180.4
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.