CID 72199

Cytallene

Structural Information

Molecular Formula
C8H9N3O2
SMILES
C1=CN(C(=O)N=C1N)C=C=CCO
InChI
InChI=1S/C8H9N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h2-5,12H,6H2,(H2,9,10,13)
InChIKey
WBOPPXMLTYJKEO-UHFFFAOYSA-N
Compound name
4-amino-1-(4-hydroxybuta-1,2-dienyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.06947 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 137.0
[M+Na]+ 202.05869 146.5
[M-H]- 178.06219 136.7
[M+NH4]+ 197.10329 153.6
[M+K]+ 218.03263 142.3
[M+H-H2O]+ 162.06673 130.0
[M+HCOO]- 224.06767 159.2
[M+CH3COO]- 238.08332 177.9
[M+Na-2H]- 200.04414 143.1
[M]+ 179.06892 135.3
[M]- 179.07002 135.3
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.