CID 10540329

188240-62-2

Structural Information

Molecular Formula

C₁₀H₁₁BrO₂S

SMILES

COC(=O)C1=C2CCCCC2=C(S1)Br

InChI

InChI=1S/C10H11BrO2S/c1-13-10(12)8-6-4-2-3-5-7(6)9(11)14-8/h2-5H2,1H3

InChIKey

VJSQBXFSPOTHED-UHFFFAOYSA-N

Compound name

methyl 3-bromo-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 273.9663 Da
Monoisotopic Mass: 4.2
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]+	274.97358	148.5
[M+Na]+	296.95552	160.5
[M-H]-	272.95902	156.0
[M+NH4]+	292.00012	172.2
[M+K]+	312.92946	149.8
[M+H-H2O]+	256.96356	150.1
[M+HCOO]-	318.96450	163.1
[M+CH3COO]-	332.98015	191.7
[M+Na-2H]-	294.94097	151.3
[M]+	273.96575	168.9
[M]-	273.96685	168.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe