CID 20361859

58878-40-3

Structural Information

Molecular Formula

C₁₅H₁₂ClNO

SMILES

C1=CC=C(C=C1)C2=C(OC3=C2C=C(C=C3)Cl)CN

InChI

InChI=1S/C15H12ClNO/c16-11-6-7-13-12(8-11)15(14(9-17)18-13)10-4-2-1-3-5-10/h1-8H,9,17H2

InChIKey

KETMFCRKUHCWLU-UHFFFAOYSA-N

Compound name

(5-chloro-3-phenyl-1-benzofuran-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 257.06073 Da
Monoisotopic Mass: 3.5
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]+	258.06801	156.7
[M+Na]+	280.04995	168.3
[M-H]-	256.05345	165.5
[M+NH4]+	275.09455	176.0
[M+K]+	296.02389	162.7
[M+H-H2O]+	240.05799	150.8
[M+HCOO]-	302.05893	177.9
[M+CH3COO]-	316.07458	170.8
[M+Na-2H]-	278.03540	162.9
[M]+	257.06018	161.1
[M]-	257.06128	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe