CID 135436545

Adenallene

Structural Information

Molecular Formula
C9H10N5O
SMILES
C1=NC(=C2C(=N1)[N+](=CC=CCO)C=N2)N
InChI
InChI=1S/C9H10N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-3,5-6,15H,4H2,(H2,10,11,12)/q+1
InChIKey
XZVJVDNUXKFFFR-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-ium-9-ylidene)but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

98
Patents

204.08853 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09581 144.1
[M+Na]+ 227.07775 154.1
[M-H]- 203.08125 142.5
[M+NH4]+ 222.12235 159.5
[M+K]+ 243.05169 143.6
[M+H-H2O]+ 187.08579 138.4
[M+HCOO]- 249.08673 163.3
[M+CH3COO]- 263.10238 175.9
[M+Na-2H]- 225.06320 153.1
[M]+ 204.08798 141.4
[M]- 204.08908 141.4
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.