CID 13448678

100590-43-0

Structural Information

Molecular Formula

C₁₀H₈O₂S

SMILES

COC(=O)C1=C2C=CSC2=CC=C1

InChI

InChI=1S/C10H8O2S/c1-12-10(11)8-3-2-4-9-7(8)5-6-13-9/h2-6H,1H3

InChIKey

LJEKEROHNAFUGD-UHFFFAOYSA-N

Compound name

methyl 1-benzothiophene-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 192.0245 Da
Monoisotopic Mass: 2.8
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]+	193.03178	137.8
[M+Na]+	215.01372	148.7
[M-H]-	191.01722	143.6
[M+NH4]+	210.05832	161.3
[M+K]+	230.98766	146.0
[M+H-H2O]+	175.02176	133.0
[M+HCOO]-	237.02270	158.7
[M+CH3COO]-	251.03835	179.8
[M+Na-2H]-	212.99917	142.2
[M]+	192.02395	143.5
[M]-	192.02505	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe