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]+ 274.118606 159.8
[M+Na]+ 296.100548 169.6
[M-H]- 272.104054 165.1
[M+NH4]+ 291.145153 175.1
[M+K]+ 312.074488 168.3
[M+H-H2O]+ 256.108590 151.7
[M+HCOO]- 318.109531 181.0
[M+CH3COO]- 332.125181 195.3
[M+Na-2H]- 294.085996 166.8
[M]+ 273.11078142 166.9
[M]- 273.11187858 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