CID 135511064

9-[(e)-(2-hydroxymethyl-3-methylenecyclopropyl)methyl]hypoxanthine

Structural Information

Molecular Formula
C11H12N4O2
SMILES
C=C1[C@@H]([C@H]1CO)CN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C11H12N4O2/c1-6-7(8(6)3-16)2-15-5-14-9-10(15)12-4-13-11(9)17/h4-5,7-8,16H,1-3H2,(H,12,13,17)/t7-,8-/m0/s1
InChIKey
VHAQADSQUYWODR-YUMQZZPRSA-N
Compound name
9-[[(1R,2R)-2-(hydroxymethyl)-3-methylidenecyclopropyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

232.09602 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.10330 162.6
[M+Na]+ 255.08524 176.6
[M-H]- 231.08874 164.1
[M+NH4]+ 250.12984 172.5
[M+K]+ 271.05918 168.0
[M+H-H2O]+ 215.09328 154.5
[M+HCOO]- 277.09422 181.1
[M+CH3COO]- 291.10987 173.6
[M+Na-2H]- 253.07069 166.0
[M]+ 232.09547 166.2
[M]- 232.09657 166.2
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.