CID 85502

2,7-dimethylbenzo[b]thiophene

Structural Information

Molecular Formula

C₁₀H₁₀S

SMILES

CC1=C2C(=CC=C1)C=C(S2)C

InChI

InChI=1S/C10H10S/c1-7-4-3-5-9-6-8(2)11-10(7)9/h3-6H,1-2H3

InChIKey

DNEXCQLUONZSTB-UHFFFAOYSA-N

Compound name

2,7-dimethyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 162.05032 Da
Monoisotopic Mass: 3.7
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]+	163.05760	130.6
[M+Na]+	185.03954	145.5
[M+NH4]+	180.08414	142.2
[M+K]+	201.01348	137.0
[M-H]-	161.04304	134.9
[M+Na-2H]-	183.02499	138.3
[M]+	162.04977	134.7
[M]-	162.05087	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe