CID 3006682

Schembl1337726

Structural Information

Molecular Formula
C11H14N6O2
SMILES
C1/C(=C/N2C=NC3=C(N=C(N=C32)N)N)/C1(CO)CO
InChI
InChI=1S/C11H14N6O2/c12-8-7-9(16-10(13)15-8)17(5-14-7)2-6-1-11(6,3-18)4-19/h2,5,18-19H,1,3-4H2,(H4,12,13,15,16)/b6-2-
InChIKey
YZDFBHZWTFMZPF-KXFIGUGUSA-N
Compound name
[(2Z)-2-[(2,6-diaminopurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

262.11783 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12511 165.3
[M+Na]+ 285.10705 178.3
[M-H]- 261.11055 166.6
[M+NH4]+ 280.15165 175.1
[M+K]+ 301.08099 170.4
[M+H-H2O]+ 245.11509 158.4
[M+HCOO]- 307.11603 184.5
[M+CH3COO]- 321.13168 175.6
[M+Na-2H]- 283.09250 170.0
[M]+ 262.11728 167.3
[M]- 262.11838 167.3
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