CID 23035251

129425-81-6

Structural Information

Molecular Formula

C₁₄H₁₄O₅S

SMILES

COC1=C(C=C2C(=C1)C=C(S2)C(=O)CCC(=O)O)OC

InChI

InChI=1S/C14H14O5S/c1-18-10-5-8-6-13(9(15)3-4-14(16)17)20-12(8)7-11(10)19-2/h5-7H,3-4H2,1-2H3,(H,16,17)

InChIKey

APCLRHPWFCQIMG-UHFFFAOYSA-N

Compound name

4-(5,6-dimethoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 193
Patents: 294.05618 Da
Monoisotopic Mass: 2.3
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]+	295.06346	164.1
[M+Na]+	317.04540	173.3
[M-H]-	293.04890	168.2
[M+NH4]+	312.09000	182.5
[M+K]+	333.01934	170.5
[M+H-H2O]+	277.05344	158.8
[M+HCOO]-	339.05438	181.7
[M+CH3COO]-	353.07003	198.5
[M+Na-2H]-	315.03085	164.3
[M]+	294.05563	173.1
[M]-	294.05673	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe