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]+ 304.108046 167.7
[M+Na]+ 326.089988 177.7
[M-H]- 302.093494 176.3
[M+NH4]+ 321.134593 181.3
[M+K]+ 342.063928 173.6
[M+H-H2O]+ 286.098030 158.1
[M+HCOO]- 348.098971 189.4
[M+CH3COO]- 362.114621 179.9
[M+Na-2H]- 324.075436 171.6
[M]+ 303.10022142 171.7
[M]- 303.10131858 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.