CID 5276652

3-(2-hydroxyethoxymethyl)-6-[4-(trifluoromethyl)phenyl]-5h-imidazo[1,2-a]purin-9-one

Structural Information

Molecular Formula
C17H14F3N5O3
SMILES
C1=CC(=CC=C1C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO)C(F)(F)F
InChI
InChI=1S/C17H14F3N5O3/c18-17(19,20)11-3-1-10(2-4-11)12-7-25-15(27)13-14(23-16(25)22-12)24(8-21-13)9-28-6-5-26/h1-4,7-8,26H,5-6,9H2,(H,22,23)
InChIKey
GXCVRRPJULCGOX-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-6-[4-(trifluoromethyl)phenyl]-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1049 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11218 188.2
[M+Na]+ 416.09412 201.5
[M-H]- 392.09762 186.7
[M+NH4]+ 411.13872 197.6
[M+K]+ 432.06806 193.7
[M+H-H2O]+ 376.10216 176.8
[M+HCOO]- 438.10310 201.5
[M+CH3COO]- 452.11875 197.2
[M+Na-2H]- 414.07957 191.1
[M]+ 393.10435 191.2
[M]- 393.10545 191.2
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.