CID 3075801

128887-35-4

Structural Information

Molecular Formula
C13H12FN3O7S
SMILES
CCCOC1=C(C=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)F)[N+](=O)[O-]
InChI
InChI=1S/C13H12FN3O7S/c1-2-5-24-11-4-3-8(6-10(11)17(20)21)25(22,23)16-7-9(14)12(18)15-13(16)19/h3-4,6-7H,2,5H2,1H3,(H,15,18,19)
InChIKey
RCEHOLIATAHQOL-UHFFFAOYSA-N
Compound name
5-fluoro-1-(3-nitro-4-propoxyphenyl)sulfonylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.038 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.04528 176.1
[M+Na]+ 396.02722 184.9
[M-H]- 372.03072 178.8
[M+NH4]+ 391.07182 184.2
[M+K]+ 412.00116 175.7
[M+H-H2O]+ 356.03526 171.1
[M+HCOO]- 418.03620 191.2
[M+CH3COO]- 432.05185 203.2
[M+Na-2H]- 394.01267 181.8
[M]+ 373.03745 178.2
[M]- 373.03855 178.2
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.