CID 22946

Brn 1237239

Structural Information

Molecular Formula

C₈H₁₀S

SMILES

C1CCC2=C(C1)C=CS2

InChI

InChI=1S/C8H10S/c1-2-4-8-7(3-1)5-6-9-8/h5-6H,1-4H2

InChIKey

CBKDCOKSXCTDAA-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrahydro-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 5776
Patents: 138.05032 Da
Monoisotopic Mass: 2.8
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]+	139.05760	125.8
[M+Na]+	161.03954	133.8
[M-H]-	137.04304	130.4
[M+NH4]+	156.08414	151.1
[M+K]+	177.01348	131.5
[M+H-H2O]+	121.04758	121.3
[M+HCOO]-	183.04852	143.6
[M+CH3COO]-	197.06417	140.1
[M+Na-2H]-	159.02499	130.1
[M]+	138.04977	124.7
[M]-	138.05087	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe