CID 71410137

88191-88-2

Structural Information

Molecular Formula
C7H3F7N2OS
SMILES
C1=C(NC(=S)NC1=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H3F7N2OS/c8-5(9,6(10,11)7(12,13)14)2-1-3(17)16-4(18)15-2/h1H,(H2,15,16,17,18)
InChIKey
YNFDBEHTSFFTEH-UHFFFAOYSA-N
Compound name
6-(1,1,2,2,3,3,3-heptafluoropropyl)-2-sulfanylidene-1H-pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

295.98544 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.99272 151.4
[M+Na]+ 318.97466 162.3
[M-H]- 294.97816 141.6
[M+NH4]+ 314.01926 163.1
[M+K]+ 334.94860 155.3
[M+H-H2O]+ 278.98270 140.0
[M+HCOO]- 340.98364 154.1
[M+CH3COO]- 354.99929 192.6
[M+Na-2H]- 316.96011 153.3
[M]+ 295.98489 140.3
[M]- 295.98599 140.3
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.