CID 5276654

3-(2-hydroxyethoxymethyl)-7-methyl-6-[4-(trifluoromethyl)phenyl]-5h-imidazo[1,2-a]purin-9-one

Structural Information

Molecular Formula
C18H16F3N5O3
SMILES
CC1=C(NC2=NC3=C(C(=O)N12)N=CN3COCCO)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C18H16F3N5O3/c1-10-13(11-2-4-12(5-3-11)18(19,20)21)23-17-24-15-14(16(28)26(10)17)22-8-25(15)9-29-7-6-27/h2-5,8,27H,6-7,9H2,1H3,(H,23,24)
InChIKey
CCUAAFSWMLJKDR-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethoxymethyl)-7-methyl-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

407.1205 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12778 194.2
[M+Na]+ 430.10972 207.8
[M-H]- 406.11322 192.9
[M+NH4]+ 425.15432 203.2
[M+K]+ 446.08366 199.8
[M+H-H2O]+ 390.11776 182.9
[M+HCOO]- 452.11870 207.0
[M+CH3COO]- 466.13435 202.9
[M+Na-2H]- 428.09517 195.7
[M]+ 407.11995 197.8
[M]- 407.12105 197.8
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.