CID 135508718

9-((1s,4r)-4-hydroxymethyl-cyclobut-2-enyl)-1,7-dihydro-purin-6-one

Structural Information

Molecular Formula
C10H11N4O2
SMILES
C1=C[C@@H]([C@@H]1CO)[N+]2=CNC3=C2N=CNC3=O
InChI
InChI=1S/C10H10N4O2/c15-3-6-1-2-7(6)14-5-13-8-9(14)11-4-12-10(8)16/h1-2,4-7,15H,3H2,(H,11,12,16)/p+1/t6-,7-/m0/s1
InChIKey
PPOKWATUTNBWPR-BQBZGAKWSA-O
Compound name
9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

219.0882 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09548 145.4
[M+Na]+ 242.07742 155.0
[M-H]- 218.08092 145.2
[M+NH4]+ 237.12202 153.0
[M+K]+ 258.05136 147.1
[M+H-H2O]+ 202.08546 134.6
[M+HCOO]- 264.08640 161.7
[M+CH3COO]- 278.10205 176.8
[M+Na-2H]- 240.06287 153.7
[M]+ 219.08765 152.1
[M]- 219.08875 152.1
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.