CID 6450949

Hoch2ch=hc-ch2-adenine

Structural Information

Molecular Formula
C9H11N5O
SMILES
C1=NC(=C2C(=N1)N(C=N2)C/C=C\CO)N
InChI
InChI=1S/C9H11N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h1-2,5-6,15H,3-4H2,(H2,10,11,12)/b2-1-
InChIKey
DYLIWHYUXAJDOJ-UPHRSURJSA-N
Compound name
(Z)-4-(6-aminopurin-9-yl)but-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

205.09636 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.10364 144.2
[M+Na]+ 228.08558 155.1
[M-H]- 204.08908 142.6
[M+NH4]+ 223.13018 160.0
[M+K]+ 244.05952 150.3
[M+H-H2O]+ 188.09362 135.8
[M+HCOO]- 250.09456 164.9
[M+CH3COO]- 264.11021 156.2
[M+Na-2H]- 226.07103 151.4
[M]+ 205.09581 145.1
[M]- 205.09691 145.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.