CID 11710480

(4-chlorophenyl)-[5-chloro-3-(1,2,4-triazol-1-ylmethyl)benzofuran-2-yl]methanone

Structural Information

Molecular Formula
C18H11Cl2N3O2
SMILES
C1=CC(=CC=C1C(=O)C2=C(C3=C(O2)C=CC(=C3)Cl)CN4C=NC=N4)Cl
InChI
InChI=1S/C18H11Cl2N3O2/c19-12-3-1-11(2-4-12)17(24)18-15(8-23-10-21-9-22-23)14-7-13(20)5-6-16(14)25-18/h1-7,9-10H,8H2
InChIKey
AUSYZGCEKHJYOH-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)-[5-chloro-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

371.02283 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03011 183.9
[M+Na]+ 394.01205 196.4
[M-H]- 370.01555 191.7
[M+NH4]+ 389.05665 196.4
[M+K]+ 409.98599 190.0
[M+H-H2O]+ 354.02009 174.3
[M+HCOO]- 416.02103 195.2
[M+CH3COO]- 430.03668 195.1
[M+Na-2H]- 391.99750 184.5
[M]+ 371.02228 191.8
[M]- 371.02338 191.8
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.