CID 11500979

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

Structural Information

Molecular Formula
C18H12ClN3O2
SMILES
C1=CC=C2C(=C1)C(=C(O2)C(=O)C3=CC=C(C=C3)Cl)CN4C=NC=N4
InChI
InChI=1S/C18H12ClN3O2/c19-13-7-5-12(6-8-13)17(23)18-15(9-22-11-20-10-21-22)14-3-1-2-4-16(14)24-18/h1-8,10-11H,9H2
InChIKey
FYPNOFQYXKALEL-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[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

337.0618 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06908 176.4
[M+Na]+ 360.05102 187.9
[M-H]- 336.05452 184.9
[M+NH4]+ 355.09562 189.6
[M+K]+ 376.02496 182.3
[M+H-H2O]+ 320.05906 166.8
[M+HCOO]- 382.06000 193.2
[M+CH3COO]- 396.07565 188.3
[M+Na-2H]- 358.03647 178.7
[M]+ 337.06125 182.8
[M]- 337.06235 182.8
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.