CID 11460216

(e)-2-amino-6-chloro-9-{[2,2-bis(hydroxymethyl)cyclopropylidene]methyl}purine

Structural Information

Molecular Formula
C11H12ClN5O2
SMILES
C1/C(=C\N2C=NC3=C2N=C(N=C3Cl)N)/C1(CO)CO
InChI
InChI=1S/C11H12ClN5O2/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,(H2,13,15,16)/b6-2+
InChIKey
RVWFOZDLCFEUFR-QHHAFSJGSA-N
Compound name
[(2E)-2-[(2-amino-6-chloropurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

281.06796 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07524 167.2
[M+Na]+ 304.05718 181.2
[M-H]- 280.06068 168.3
[M+NH4]+ 299.10178 177.5
[M+K]+ 320.03112 172.6
[M+H-H2O]+ 264.06522 160.3
[M+HCOO]- 326.06616 181.3
[M+CH3COO]- 340.08181 177.6
[M+Na-2H]- 302.04263 171.5
[M]+ 281.06741 172.1
[M]- 281.06851 172.1
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