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

literature stripe

Patent stripe

patents stripe