CID 312157

Nsc221106

Structural Information

Molecular Formula
C9H7F7N2O3
SMILES
C1=C(C(=O)NC(=O)N1)COCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H7F7N2O3/c10-7(11,8(12,13)9(14,15)16)3-21-2-4-1-17-6(20)18-5(4)19/h1H,2-3H2,(H2,17,18,19,20)
InChIKey
IXEUDEKRZXOLQA-UHFFFAOYSA-N
Compound name
5-(2,2,3,3,4,4,4-heptafluorobutoxymethyl)-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

324.0345 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04178 161.5
[M+Na]+ 347.02372 171.6
[M-H]- 323.02722 151.5
[M+NH4]+ 342.06832 171.4
[M+K]+ 362.99766 166.3
[M+H-H2O]+ 307.03176 149.6
[M+HCOO]- 369.03270 168.8
[M+CH3COO]- 383.04835 199.0
[M+Na-2H]- 345.00917 165.7
[M]+ 324.03395 151.6
[M]- 324.03505 151.6
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.