CID 72198

Adenallene

Structural Information

Molecular Formula
C9H9N5O
SMILES
C1=NC(=C2C(=N1)N(C=N2)C=C=CCO)N
InChI
InChI=1S/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h2-3,5-6,15H,4H2,(H2,10,11,12)
InChIKey
TYQIYCWCVLIXPH-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-yl)buta-2,3-dien-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.0807 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 143.8
[M+Na]+ 226.06992 155.1
[M-H]- 202.07342 142.2
[M+NH4]+ 221.11452 159.6
[M+K]+ 242.04386 149.6
[M+H-H2O]+ 186.07796 135.4
[M+HCOO]- 248.07890 164.7
[M+CH3COO]- 262.09455 155.9
[M+Na-2H]- 224.05537 151.0
[M]+ 203.08015 143.9
[M]- 203.08125 143.9
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

No patent data available for this compound.