CID 3075802

128887-36-5

Structural Information

Molecular Formula
C14H14FN3O7S
SMILES
CCCCOC1=C(C=C(C=C1)S(=O)(=O)N2C=C(C(=O)NC2=O)F)[N+](=O)[O-]
InChI
InChI=1S/C14H14FN3O7S/c1-2-3-6-25-12-5-4-9(7-11(12)18(21)22)26(23,24)17-8-10(15)13(19)16-14(17)20/h4-5,7-8H,2-3,6H2,1H3,(H,16,19,20)
InChIKey
JMPKRMCNGKAGBJ-UHFFFAOYSA-N
Compound name
1-(4-butoxy-3-nitrophenyl)sulfonyl-5-fluoropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.05365 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06093 180.6
[M+Na]+ 410.04287 188.9
[M-H]- 386.04637 183.1
[M+NH4]+ 405.08747 188.1
[M+K]+ 426.01681 179.6
[M+H-H2O]+ 370.05091 175.4
[M+HCOO]- 432.05185 195.3
[M+CH3COO]- 446.06750 206.1
[M+Na-2H]- 408.02832 185.8
[M]+ 387.05310 183.0
[M]- 387.05420 183.0
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.