CID 3734338

2-ethylbenzenethiol

Structural Information

Molecular Formula

C₈H₁₀S

SMILES

CCC1=CC=CC=C1S

InChI

InChI=1S/C8H10S/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3

InChIKey

ABROBCBIIWHVNS-UHFFFAOYSA-N

Compound name

2-ethylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 4706
Patents: 138.05032 Da
Monoisotopic Mass: 3.0
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]+	139.057596	124.2
[M+Na]+	161.039538	133.3
[M-H]-	137.043044	128.7
[M+NH4]+	156.084143	147.0
[M+K]+	177.013478	130.9
[M+H-H2O]+	121.047580	119.2
[M+HCOO]-	183.048521	143.9
[M+CH3COO]-	197.064171	173.5
[M+Na-2H]-	159.024986	128.9
[M]+	138.04977142	126.4
[M]-	138.05086858	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe