CID 99110

31657-19-9

Structural Information

Molecular Formula

C₁₆H₁₄N₂OS

SMILES

C1=CC=C(C=C1)CSC(C#N)NC(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H14N2OS/c17-11-15(20-12-13-7-3-1-4-8-13)18-16(19)14-9-5-2-6-10-14/h1-10,15H,12H2,(H,18,19)

InChIKey

KEOJVGCGKRBADL-UHFFFAOYSA-N

Compound name

N-[benzylsulfanyl(cyano)methyl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 282.08267 Da
Monoisotopic Mass: 3.3
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]+	283.08995	174.1
[M+Na]+	305.07189	181.8
[M-H]-	281.07539	179.2
[M+NH4]+	300.11649	187.9
[M+K]+	321.04583	175.9
[M+H-H2O]+	265.07993	159.8
[M+HCOO]-	327.08087	188.4
[M+CH3COO]-	341.09652	210.2
[M+Na-2H]-	303.05734	175.4
[M]+	282.08212	169.4
[M]-	282.08322	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe