CID 3062579

98518-95-7

Structural Information

Molecular Formula
C15H15N3O3
SMILES
C1COC(OC1)(CN2C=NC=N2)C3=CC4=CC=CC=C4O3
InChI
InChI=1S/C15H15N3O3/c1-2-5-13-12(4-1)8-14(21-13)15(19-6-3-7-20-15)9-18-11-16-10-17-18/h1-2,4-5,8,10-11H,3,6-7,9H2
InChIKey
QONLNYKQICMQRS-UHFFFAOYSA-N
Compound name
1-[[2-(1-benzofuran-2-yl)-1,3-dioxan-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.11133 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11861 159.5
[M+Na]+ 308.10055 168.3
[M-H]- 284.10405 168.2
[M+NH4]+ 303.14515 172.8
[M+K]+ 324.07449 168.2
[M+H-H2O]+ 268.10859 150.7
[M+HCOO]- 330.10953 177.1
[M+CH3COO]- 344.12518 171.7
[M+Na-2H]- 306.08600 165.3
[M]+ 285.11078 162.0
[M]- 285.11188 162.0
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