CID 71744018

1388033-29-1

Structural Information

Molecular Formula

C₁₀H₁₀OS

SMILES

CC1=CC2=C(C(=C1)OC)SC=C2

InChI

InChI=1S/C10H10OS/c1-7-5-8-3-4-12-10(8)9(6-7)11-2/h3-6H,1-2H3

InChIKey

FMAMOHQHNNUMQJ-UHFFFAOYSA-N

Compound name

7-methoxy-5-methyl-1-benzothiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 178.04524 Da
Monoisotopic Mass: 3.3
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]+	179.05252	133.6
[M+Na]+	201.03446	145.5
[M-H]-	177.03796	139.7
[M+NH4]+	196.07906	158.1
[M+K]+	217.00840	142.4
[M+H-H2O]+	161.04250	129.1
[M+HCOO]-	223.04344	155.2
[M+CH3COO]-	237.05909	149.3
[M+Na-2H]-	199.01991	138.4
[M]+	178.04469	139.6
[M]-	178.04579	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe