CID 3006041

[(1s,2z)-2-[(6-allyloxy-2-amino-purin-9-yl)methylene]cyclopropyl]methanol

Structural Information

Molecular Formula
C13H15N5O2
SMILES
C=CCOC1=NC(=NC2=C1N=CN2/C=C\3/C[C@@H]3CO)N
InChI
InChI=1S/C13H15N5O2/c1-2-3-20-12-10-11(16-13(14)17-12)18(7-15-10)5-8-4-9(8)6-19/h2,5,7,9,19H,1,3-4,6H2,(H2,14,16,17)/b8-5-/t9-/m1/s1
InChIKey
XJBDFVSCLCIEBM-BZJXQOFCSA-N
Compound name
[(1S,2Z)-2-[(2-amino-6-prop-2-enoxypurin-9-yl)methylidene]cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

273.1226 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12988 173.4
[M+Na]+ 296.11182 186.1
[M-H]- 272.11532 175.5
[M+NH4]+ 291.15642 181.9
[M+K]+ 312.08576 177.5
[M+H-H2O]+ 256.11986 164.7
[M+HCOO]- 318.12080 193.2
[M+CH3COO]- 332.13645 201.1
[M+Na-2H]- 294.09727 176.1
[M]+ 273.12205 177.8
[M]- 273.12315 177.8
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