CID 132754

Af-cx 921xx

Structural Information

Molecular Formula

C₁₅H₁₁NOS

SMILES

C1=CC=C(C=C1)C(=N)C2=C(C3=CC=CC=C3S2)O

InChI

InChI=1S/C15H11NOS/c16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15/h1-9,16-17H

InChIKey

OHUOHBAWAAPIDL-UHFFFAOYSA-N

Compound name

2-(benzenecarboximidoyl)-1-benzothiophen-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 11
Patents: 253.05614 Da
Monoisotopic Mass: 4.3
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]+	254.06342	153.9
[M+Na]+	276.04536	168.1
[M+NH4]+	271.08996	163.9
[M+K]+	292.01930	159.9
[M-H]-	252.04886	159.5
[M+Na-2H]-	274.03081	162.9
[M]+	253.05559	158.1
[M]-	253.05669	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe