CID 11623859

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

Structural Information

Molecular Formula
C18H14N4O2
SMILES
C1=CC=C(C=C1)/C(=N\O)/C2=C(C3=CC=CC=C3O2)CN4C=NC=N4
InChI
InChI=1S/C18H14N4O2/c23-21-17(13-6-2-1-3-7-13)18-15(10-22-12-19-11-20-22)14-8-4-5-9-16(14)24-18/h1-9,11-12,23H,10H2/b21-17+
InChIKey
WSULOYMIEPWSFD-HEHNFIMWSA-N
Compound name
(NE)-N-[phenyl-[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

318.11166 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11894 170.6
[M+Na]+ 341.10088 179.7
[M-H]- 317.10438 179.2
[M+NH4]+ 336.14548 183.3
[M+K]+ 357.07482 175.5
[M+H-H2O]+ 301.10892 160.7
[M+HCOO]- 363.10986 193.4
[M+CH3COO]- 377.12551 182.3
[M+Na-2H]- 339.08633 175.4
[M]+ 318.11111 173.9
[M]- 318.11221 173.9
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.