CID 3062607

98519-32-5

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CCC1(COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3)C
InChI
InChI=1S/C18H21N3O3/c1-3-17(2)10-22-18(23-11-17,9-21-13-19-12-20-21)16-8-14-6-4-5-7-15(14)24-16/h4-8,12-13H,3,9-11H2,1-2H3
InChIKey
QBIZYLGKEYAQGW-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-5-ethyl-5-methyl-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.1583 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.165576 172.3
[M+Na]+ 350.147518 181.8
[M-H]- 326.151024 181.4
[M+NH4]+ 345.192123 186.3
[M+K]+ 366.121458 181.3
[M+H-H2O]+ 310.155560 163.4
[M+HCOO]- 372.156501 189.0
[M+CH3COO]- 386.172151 184.0
[M+Na-2H]- 348.132966 177.1
[M]+ 327.15775142 176.7
[M]- 327.15884858 176.7
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