CID 135401101

Mc 1145

Structural Information

Molecular Formula
C16H18F2N2OS2
SMILES
CC(C)C1=C(N=C(NC1=O)SCSC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C16H18F2N2OS2/c1-9(2)14-13(7-10-11(17)5-4-6-12(10)18)19-16(20-15(14)21)23-8-22-3/h4-6,9H,7-8H2,1-3H3,(H,19,20,21)
InChIKey
RZIIYZHTKYRXLB-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(methylsulfanylmethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.08286 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.09014 172.9
[M+Na]+ 379.07208 182.7
[M-H]- 355.07558 173.1
[M+NH4]+ 374.11668 183.9
[M+K]+ 395.04602 174.0
[M+H-H2O]+ 339.08012 163.3
[M+HCOO]- 401.08106 179.0
[M+CH3COO]- 415.09671 211.9
[M+Na-2H]- 377.05753 169.2
[M]+ 356.08231 174.8
[M]- 356.08341 174.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.