CID 16074160

2-[2-(6-aminopurin-7-yl)-1-bromo-ethylidene]propane-1,3-diol

Structural Information

Molecular Formula
C10H12BrN5O2
SMILES
C1=NC(=C2C(=N1)N=CN2CC(=C(CO)CO)Br)N
InChI
InChI=1S/C10H12BrN5O2/c11-7(6(2-17)3-18)1-16-5-15-10-8(16)9(12)13-4-14-10/h4-5,17-18H,1-3H2,(H2,12,13,14)
InChIKey
ZLUPUVDUDOLVPL-UHFFFAOYSA-N
Compound name
2-[2-(6-aminopurin-7-yl)-1-bromoethylidene]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.01743 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02471 158.5
[M+Na]+ 336.00665 170.1
[M-H]- 312.01015 158.5
[M+NH4]+ 331.05125 172.8
[M+K]+ 351.98059 157.5
[M+H-H2O]+ 296.01469 156.3
[M+HCOO]- 358.01563 173.6
[M+CH3COO]- 372.03128 198.2
[M+Na-2H]- 333.99210 163.8
[M]+ 313.01688 176.5
[M]- 313.01798 176.5
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

No patent data available for this compound.