CID 11667512

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

Structural Information

Molecular Formula
C18H13ClN4O2
SMILES
C1=CC=C2C(=C1)C(=C(O2)/C(=N/O)/C3=CC=C(C=C3)Cl)CN4C=NC=N4
InChI
InChI=1S/C18H13ClN4O2/c19-13-7-5-12(6-8-13)17(22-24)18-15(9-23-11-20-10-21-23)14-3-1-2-4-16(14)25-18/h1-8,10-11,24H,9H2/b22-17+
InChIKey
ZEDLXJDOKIIWLF-OQKWZONESA-N
Compound name
(NE)-N-[(4-chlorophenyl)-[3-(1,2,4-triazol-1-ylmethyl)-1-benzofuran-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.0727 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07998 179.8
[M+Na]+ 375.06192 190.5
[M-H]- 351.06542 188.5
[M+NH4]+ 370.10652 192.2
[M+K]+ 391.03586 184.9
[M+H-H2O]+ 335.06996 170.0
[M+HCOO]- 397.07090 197.7
[M+CH3COO]- 411.08655 191.3
[M+Na-2H]- 373.04737 183.1
[M]+ 352.07215 185.7
[M]- 352.07325 185.7
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.