CID 135538665

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

Structural Information

Molecular Formula
C9H9N5O2
SMILES
C1=NC2=C(N1CC#CCO)N=C(NC2=O)N
InChI
InChI=1S/C9H9N5O2/c10-9-12-7-6(8(16)13-9)11-5-14(7)3-1-2-4-15/h5,15H,3-4H2,(H3,10,12,13,16)
InChIKey
HFKSYQGBGPXZSI-UHFFFAOYSA-N
Compound name
2-amino-9-(4-hydroxybut-2-ynyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

219.07562 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.08290 147.2
[M+Na]+ 242.06484 159.1
[M-H]- 218.06834 142.0
[M+NH4]+ 237.10944 159.2
[M+K]+ 258.03878 153.2
[M+H-H2O]+ 202.07288 132.3
[M+HCOO]- 264.07382 160.2
[M+CH3COO]- 278.08947 156.3
[M+Na-2H]- 240.05029 151.2
[M]+ 219.07507 141.0
[M]- 219.07617 141.0
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