CID 85503

3,7-dimethylbenzothiophene

Structural Information

Molecular Formula

C₁₀H₁₀S

SMILES

CC1=C2C(=CC=C1)C(=CS2)C

InChI

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

InChIKey

YFVIULBUVVXJQI-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
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	129.6
[M+Na]+	185.03954	141.7
[M-H]-	161.04304	135.8
[M+NH4]+	180.08414	154.9
[M+K]+	201.01348	138.1
[M+H-H2O]+	145.04758	125.3
[M+HCOO]-	207.04852	151.0
[M+CH3COO]-	221.06417	145.5
[M+Na-2H]-	183.02499	134.4
[M]+	162.04977	134.3
[M]-	162.05087	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe