CID 153917260

Methyl 3-butylthiophene-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₄O₂S

SMILES

CCCCC1=C(SC=C1)C(=O)OC

InChI

InChI=1S/C10H14O2S/c1-3-4-5-8-6-7-13-9(8)10(11)12-2/h6-7H,3-5H2,1-2H3

InChIKey

UYCRGMUYVKNDPU-UHFFFAOYSA-N

Compound name

methyl 3-butylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 198.07146 Da
Monoisotopic Mass: 3.7
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]+	199.07874	144.2
[M+Na]+	221.06068	152.4
[M-H]-	197.06418	148.3
[M+NH4]+	216.10528	166.3
[M+K]+	237.03462	150.5
[M+H-H2O]+	181.06872	138.9
[M+HCOO]-	243.06966	163.5
[M+CH3COO]-	257.08531	182.7
[M+Na-2H]-	219.04613	144.3
[M]+	198.07091	149.4
[M]-	198.07201	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe