CID 129674

9-dhbad

Structural Information

Molecular Formula
C9H13N5O2
SMILES
C1=NC(=C2C(=N1)N(C=N2)CC[C@@H](CO)O)N
InChI
InChI=1S/C9H13N5O2/c10-8-7-9(12-4-11-8)14(5-13-7)2-1-6(16)3-15/h4-6,15-16H,1-3H2,(H2,10,11,12)/t6-/m0/s1
InChIKey
SJTGBHCHRMNUPZ-LURJTMIESA-N
Compound name
(2S)-4-(6-aminopurin-9-yl)butane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

32
Patents

223.10692 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 148.1
[M+Na]+ 246.09614 157.6
[M-H]- 222.09964 145.2
[M+NH4]+ 241.14074 162.2
[M+K]+ 262.07008 153.7
[M+H-H2O]+ 206.10418 139.8
[M+HCOO]- 268.10512 166.3
[M+CH3COO]- 282.12077 186.4
[M+Na-2H]- 244.08159 153.8
[M]+ 223.10637 148.7
[M]- 223.10747 148.7
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