CID 511650

Schembl5786106

Structural Information

Molecular Formula
C16H14BrN5O3
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO)Br
InChI
InChI=1S/C16H14BrN5O3/c17-11-3-1-10(2-4-11)12-7-22-15(24)13-14(20-16(22)19-12)21(8-18-13)9-25-6-5-23/h1-4,7-8,23H,5-6,9H2,(H,19,20)
InChIKey
NCNGTLPXBCQJKO-UHFFFAOYSA-N
Compound name
6-(4-bromophenyl)-3-(2-hydroxyethoxymethyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

403.028 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03528 180.4
[M+Na]+ 426.01722 195.7
[M-H]- 402.02072 185.2
[M+NH4]+ 421.06182 193.5
[M+K]+ 441.99116 182.6
[M+H-H2O]+ 386.02526 178.5
[M+HCOO]- 448.02620 197.0
[M+CH3COO]- 462.04185 192.7
[M+Na-2H]- 424.00267 185.6
[M]+ 403.02745 204.4
[M]- 403.02855 204.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.