CID 451935

9-(4-hydroxy-2-butyn)-adenine

Structural Information

Molecular Formula
C9H9N5O
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC#CCO)N
InChI
InChI=1S/C9H9N5O/c10-8-7-9(12-5-11-8)14(6-13-7)3-1-2-4-15/h5-6,15H,3-4H2,(H2,10,11,12)
InChIKey
SRIQEESUOZNCLN-UHFFFAOYSA-N
Compound name
4-(6-aminopurin-9-yl)but-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

203.0807 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.08798 142.2
[M+Na]+ 226.06992 153.7
[M-H]- 202.07342 137.8
[M+NH4]+ 221.11452 155.4
[M+K]+ 242.04386 148.4
[M+H-H2O]+ 186.07796 126.8
[M+HCOO]- 248.07890 156.4
[M+CH3COO]- 262.09455 151.9
[M+Na-2H]- 224.05537 147.6
[M]+ 203.08015 136.7
[M]- 203.08125 136.7
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.