CID 615403

Brn 4336069

Structural Information

Molecular Formula
C12H10FN3O7S
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)F)[N+](=O)[O-]
InChI
InChI=1S/C12H10FN3O7S/c1-2-23-10-4-3-7(5-9(10)16(19)20)24(21,22)15-6-8(13)11(17)14-12(15)18/h3-6H,2H2,1H3,(H,14,17,18)
InChIKey
QGPBUKYVJAFVIK-UHFFFAOYSA-N
Compound name
1-(4-ethoxy-3-nitrophenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

359.02234 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.02962 171.6
[M+Na]+ 382.01156 180.9
[M-H]- 358.01506 174.5
[M+NH4]+ 377.05616 180.2
[M+K]+ 397.98550 171.9
[M+H-H2O]+ 342.01960 166.8
[M+HCOO]- 404.02054 187.0
[M+CH3COO]- 418.03619 200.2
[M+Na-2H]- 379.99701 177.7
[M]+ 359.02179 173.4
[M]- 359.02289 173.4
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.