CID 135436547

Cytallene

Structural Information

Molecular Formula
C8H10N3O2
SMILES
C1=C/[N+](=C\C=CCO)/C(=O)N=C1N
InChI
InChI=1S/C8H9N3O2/c9-7-3-5-11(8(13)10-7)4-1-2-6-12/h1-5,12H,6H2,(H-,9,10,13)/p+1/b2-1?,11-4+
InChIKey
GHTIVOZHSNRAAW-JZXVYGCJSA-O
Compound name
(1E)-4-amino-1-(4-hydroxybut-2-enylidene)pyrimidin-1-ium-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

266
Patents

180.0773 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08458 137.9
[M+Na]+ 203.06652 146.3
[M-H]- 179.07002 137.6
[M+NH4]+ 198.11112 154.1
[M+K]+ 219.04046 136.9
[M+H-H2O]+ 163.07456 133.7
[M+HCOO]- 225.07550 158.4
[M+CH3COO]- 239.09115 170.8
[M+Na-2H]- 201.05197 145.6
[M]+ 180.07675 133.5
[M]- 180.07785 133.5
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.