CID 490460

Chembl134696

Structural Information

Molecular Formula
C16H14N6O5
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO)[N+](=O)[O-]
InChI
InChI=1S/C16H14N6O5/c23-5-6-27-9-20-8-17-13-14(20)19-16-18-12(7-21(16)15(13)24)10-1-3-11(4-2-10)22(25)26/h1-4,7-8,23H,5-6,9H2,(H,18,19)
InChIKey
JFXHXZUGXOSMCJ-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-(4-nitrophenyl)-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.10257 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10985 179.3
[M+Na]+ 393.09179 189.3
[M-H]- 369.09529 181.9
[M+NH4]+ 388.13639 188.1
[M+K]+ 409.06573 179.5
[M+H-H2O]+ 353.09983 174.0
[M+HCOO]- 415.10077 198.4
[M+CH3COO]- 429.11642 205.1
[M+Na-2H]- 391.07724 187.3
[M]+ 370.10202 183.2
[M]- 370.10312 183.2
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.