CID 135483737

5-fluorocytallene

Structural Information

Molecular Formula
C8H9FN3O2
SMILES
C\1=C(C(=NC(=O)/[N+]1=C/C=CCO)N)F
InChI
InChI=1S/C8H8FN3O2/c9-6-5-12(3-1-2-4-13)8(14)11-7(6)10/h1-3,5,13H,4H2,(H-,10,11,14)/p+1/b2-1?,12-3+
InChIKey
GLQMFPAELWQSCM-GWFPTUMISA-O
Compound name
(1E)-4-amino-5-fluoro-1-(4-hydroxybut-2-enylidene)pyrimidin-1-ium-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

198.06789 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.07517 140.0
[M+Na]+ 221.05711 149.3
[M-H]- 197.06061 138.6
[M+NH4]+ 216.10171 155.7
[M+K]+ 237.03105 139.5
[M+H-H2O]+ 181.06515 135.1
[M+HCOO]- 243.06609 159.5
[M+CH3COO]- 257.08174 174.7
[M+Na-2H]- 219.04256 146.4
[M]+ 198.06734 134.8
[M]- 198.06844 134.8
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.