CID 2753740

Dtxsid101245090

Structural Information

Molecular Formula

C₁₆H₁₀N₂S

SMILES

C1=CC=C(C=C1)C=C(C#N)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C16H10N2S/c17-11-13(10-12-6-2-1-3-7-12)16-18-14-8-4-5-9-15(14)19-16/h1-10H

InChIKey

UUPWGOWJOMCZDQ-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 262.05646 Da
Monoisotopic Mass: 4.4
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]+	263.06374	169.5
[M+Na]+	285.04568	182.2
[M-H]-	261.04918	175.0
[M+NH4]+	280.09028	186.3
[M+K]+	301.01962	173.6
[M+H-H2O]+	245.05372	155.5
[M+HCOO]-	307.05466	184.5
[M+CH3COO]-	321.07031	180.2
[M+Na-2H]-	283.03113	171.7
[M]+	262.05591	166.7
[M]-	262.05701	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe