CID 54734743

32711-60-7

Structural Information

Molecular Formula

C₁₀H₁₂O₃S

SMILES

COC(=O)C1=C(C2=C(S1)CCCC2)O

InChI

InChI=1S/C10H12O3S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h11H,2-5H2,1H3

InChIKey

YLNJOZZBVZBPRI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 212.05072 Da
Monoisotopic Mass: 3.2
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]+	213.05800	144.5
[M+Na]+	235.03994	152.3
[M-H]-	211.04344	147.9
[M+NH4]+	230.08454	166.2
[M+K]+	251.01388	149.9
[M+H-H2O]+	195.04798	140.1
[M+HCOO]-	257.04892	159.7
[M+CH3COO]-	271.06457	181.4
[M+Na-2H]-	233.02539	145.3
[M]+	212.05017	145.9
[M]-	212.05127	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe