CID 3062595

1h-imidazole, 1-((2-(2-benzofuranyl)-5,5-dimethyl-1,3-dioxan-2-yl)methyl)-

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC1(COC(OC1)(CN2C=CN=C2)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C18H20N2O3/c1-17(2)11-21-18(22-12-17,10-20-8-7-19-13-20)16-9-14-5-3-4-6-15(14)23-16/h3-9,13H,10-12H2,1-2H3
InChIKey
FRNBEHBDJUZZED-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5,5-dimethyl-1,3-dioxan-2-yl]methyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.1474 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.154676 168.5
[M+Na]+ 335.136618 178.2
[M-H]- 311.140124 179.0
[M+NH4]+ 330.181223 184.6
[M+K]+ 351.110558 177.7
[M+H-H2O]+ 295.144660 160.8
[M+HCOO]- 357.145601 186.6
[M+CH3COO]- 371.161251 181.1
[M+Na-2H]- 333.122066 173.8
[M]+ 312.14685142 172.5
[M]- 312.14794858 172.5
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

patents stripe