CID 135508890

(1's,2'r)-1-[[2-(hydroxymethyl)cyclopropyl]methyl]hypoxanthine

Structural Information

Molecular Formula
C10H12N4O2
SMILES
C1[C@@H]([C@@H]1CO)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C10H12N4O2/c15-3-7-1-6(7)2-14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m1/s1
InChIKey
CJNRCXFSIOLNAJ-RQJHMYQMSA-N
Compound name
9-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

220.09602 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 158.2
[M+Na]+ 243.08524 171.5
[M-H]- 219.08874 159.5
[M+NH4]+ 238.12984 168.4
[M+K]+ 259.05918 163.9
[M+H-H2O]+ 203.09328 149.9
[M+HCOO]- 265.09422 177.0
[M+CH3COO]- 279.10987 169.3
[M+Na-2H]- 241.07069 163.0
[M]+ 220.09547 161.7
[M]- 220.09657 161.7
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

No patent data available for this compound.