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

literature stripe

Patent stripe

patents stripe