CID 3062580

1-(2-(2-benzofuranyl)-2,2-dimethoxyethyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C14H15N3O3
SMILES
COC(CN1C=NC=N1)(C2=CC3=CC=CC=C3O2)OC
InChI
InChI=1S/C14H15N3O3/c1-18-14(19-2,8-17-10-15-9-16-17)13-7-11-5-3-4-6-12(11)20-13/h3-7,9-10H,8H2,1-2H3
InChIKey
QMEOZJFVKNIRTI-UHFFFAOYSA-N
Compound name
1-[2-(1-benzofuran-2-yl)-2,2-dimethoxyethyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.11133 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.11861 159.8
[M+Na]+ 296.10055 169.6
[M-H]- 272.10405 165.1
[M+NH4]+ 291.14515 175.1
[M+K]+ 312.07449 168.3
[M+H-H2O]+ 256.10859 151.7
[M+HCOO]- 318.10953 181.0
[M+CH3COO]- 332.12518 195.3
[M+Na-2H]- 294.08600 166.8
[M]+ 273.11078 166.9
[M]- 273.11188 166.9
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