CID 21357

Phenyl thiocyanate

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)SC#N

InChI

InChI=1S/C7H5NS/c8-6-9-7-4-2-1-3-5-7/h1-5H

InChIKey

YXCDJKQYFBEAOU-UHFFFAOYSA-N

Compound name

phenyl thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 618
Patents: 135.01427 Da
Monoisotopic Mass: 2.5
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]+	136.02155	128.7
[M+Na]+	158.00349	139.7
[M-H]-	134.00699	133.0
[M+NH4]+	153.04809	149.1
[M+K]+	173.97743	136.7
[M+H-H2O]+	118.01153	117.1
[M+HCOO]-	180.01247	145.3
[M+CH3COO]-	194.02812	183.9
[M+Na-2H]-	155.98894	134.1
[M]+	135.01372	125.1
[M]-	135.01482	125.1

Literature stripe

literature stripe

Patent stripe

patents stripe