CID 10855633

4-(sulfanylmethyl)benzonitrile

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CS)C#N

InChI

InChI=1S/C8H7NS/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2

InChIKey

NZKAHCXIOQIGCS-UHFFFAOYSA-N

Compound name

4-(sulfanylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 88
Patents: 149.02992 Da
Monoisotopic Mass: 1.7
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]+	150.037196	132.1
[M+Na]+	172.019138	143.5
[M-H]-	148.022644	136.6
[M+NH4]+	167.063743	152.3
[M+K]+	187.993078	140.3
[M+H-H2O]+	132.027180	120.6
[M+HCOO]-	194.028121	148.4
[M+CH3COO]-	208.043771	187.5
[M+Na-2H]-	170.004586	136.5
[M]+	149.02937142	129.2
[M]-	149.03046858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe