CID 135542158

2-cl-ddi

Structural Information

Molecular Formula
C10H11ClN4O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2N=C(NC3=O)Cl
InChI
InChI=1S/C10H11ClN4O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h4-6,16H,1-3H2,(H,13,14,17)/t5-,6+/m0/s1
InChIKey
BGQUPKMXQKRXAD-NTSWFWBYSA-N
Compound name
2-chloro-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

270.05197 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05925 156.4
[M+Na]+ 293.04119 168.2
[M-H]- 269.04469 158.0
[M+NH4]+ 288.08579 170.4
[M+K]+ 309.01513 163.6
[M+H-H2O]+ 253.04923 148.6
[M+HCOO]- 315.05017 168.6
[M+CH3COO]- 329.06582 168.0
[M+Na-2H]- 291.02664 158.5
[M]+ 270.05142 158.9
[M]- 270.05252 158.9
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