CID 457006

Chembl134347

Structural Information

Molecular Formula

C₁₇H₁₄ClN₃O

SMILES

C1C2=CC=CC=C2C(O1)(CN3C=NC=N3)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C17H14ClN3O/c18-15-7-5-14(6-8-15)17(10-21-12-19-11-20-21)16-4-2-1-3-13(16)9-22-17/h1-8,11-12H,9-10H2

InChIKey

AFFYNHDAUHLCSP-UHFFFAOYSA-N

Compound name

1-[[1-(4-chlorophenyl)-3H-2-benzofuran-1-yl]methyl]-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 311.08255 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.08983	170.2
[M+Na]+	334.07177	180.7
[M-H]-	310.07527	177.9
[M+NH4]+	329.11637	186.4
[M+K]+	350.04571	175.2
[M+H-H2O]+	294.07981	160.2
[M+HCOO]-	356.08075	185.4
[M+CH3COO]-	370.09640	181.9
[M+Na-2H]-	332.05722	173.8
[M]+	311.08200	173.2
[M]-	311.08310	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe