CID 11507742

Phenyl-[3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methanone

Structural Information

Molecular Formula
C18H13N3O2
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C3=CC=CC=C3O2)CN4C=NC=N4
InChI
InChI=1S/C18H13N3O2/c22-17(13-6-2-1-3-7-13)18-15(10-21-12-19-11-20-21)14-8-4-5-9-16(14)23-18/h1-9,11-12H,10H2
InChIKey
WPHSURMANFSVKG-UHFFFAOYSA-N
Compound name
phenyl-[3-(1,2,4-triazol-1-ylmethyl)-1-benzofuran-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.10077 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10805 167.7
[M+Na]+ 326.08999 177.7
[M-H]- 302.09349 176.3
[M+NH4]+ 321.13459 181.3
[M+K]+ 342.06393 173.6
[M+H-H2O]+ 286.09803 158.1
[M+HCOO]- 348.09897 189.4
[M+CH3COO]- 362.11462 179.9
[M+Na-2H]- 324.07544 171.6
[M]+ 303.10022 171.7
[M]- 303.10132 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.