CID 392171

Nsc692220

Structural Information

Molecular Formula
C11H8FN3O5S
SMILES
C1=CC(=CC=C1C(=O)NC2=CNC(=O)NC2=O)S(=O)(=O)F
InChI
InChI=1S/C11H8FN3O5S/c12-21(19,20)7-3-1-6(2-4-7)9(16)14-8-5-13-11(18)15-10(8)17/h1-5H,(H,14,16)(H2,13,15,17,18)
InChIKey
NOIDMYIJUZEOLQ-UHFFFAOYSA-N
Compound name
4-[(2,4-dioxo-1H-pyrimidin-5-yl)carbamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.01688 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02416 163.4
[M+Na]+ 336.00610 172.9
[M-H]- 312.00960 164.5
[M+NH4]+ 331.05070 173.7
[M+K]+ 351.98004 166.8
[M+H-H2O]+ 296.01414 154.8
[M+HCOO]- 358.01508 177.1
[M+CH3COO]- 372.03073 196.4
[M+Na-2H]- 333.99155 167.3
[M]+ 313.01633 162.5
[M]- 313.01743 162.5
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.