CID 85832530

530144-81-1

Structural Information

Molecular Formula

C₁₁H₈O₃S

SMILES

COC(=O)C1=CC2=C(C=C1)SC=C2C=O

InChI

InChI=1S/C11H8O3S/c1-14-11(13)7-2-3-10-9(4-7)8(5-12)6-15-10/h2-6H,1H3

InChIKey

SXNIZWJNOZKDST-UHFFFAOYSA-N

Compound name

methyl 3-formyl-1-benzothiophene-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 220.01941 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]+	221.02669	145.3
[M+Na]+	243.00863	158.2
[M+NH4]+	238.05323	154.2
[M+K]+	258.98257	151.6
[M-H]-	219.01213	147.2
[M+Na-2H]-	240.99408	150.8
[M]+	220.01886	148.1
[M]-	220.01996	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe