CID 455666

5-fluorocytallene

Structural Information

Molecular Formula
C8H8FN3O2
SMILES
C1=C(C(=NC(=O)N1C=C=CCO)N)F
InChI
InChI=1S/C8H8FN3O2/c9-6-5-12(3-1-2-4-13)8(14)11-7(6)10/h2-3,5,13H,4H2,(H2,10,11,14)
InChIKey
XBEMITOWGUIMGE-UHFFFAOYSA-N
Compound name
4-amino-5-fluoro-1-(4-hydroxybuta-1,2-dienyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

197.06006 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.06734 139.4
[M+Na]+ 220.04928 149.8
[M-H]- 196.05278 138.0
[M+NH4]+ 215.09388 155.4
[M+K]+ 236.02322 145.2
[M+H-H2O]+ 180.05732 131.6
[M+HCOO]- 242.05826 160.5
[M+CH3COO]- 256.07391 181.9
[M+Na-2H]- 218.03473 144.1
[M]+ 197.05951 136.9
[M]- 197.06061 136.9
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

patents stripe