CID 4130332

Methyl 4-(3-thienyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

COC(=O)C1=CC=C(C=C1)C2=CSC=C2

InChI

InChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3

InChIKey

NTBKCEONBLOPPY-UHFFFAOYSA-N

Compound name

methyl 4-thiophen-3-ylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 218.04015 Da
Monoisotopic Mass: 3.1
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]+	219.04743	146.7
[M+Na]+	241.02937	159.7
[M+NH4]+	236.07397	156.2
[M+K]+	257.00331	152.5
[M-H]-	217.03287	150.8
[M+Na-2H]-	239.01482	154.6
[M]+	218.03960	150.2
[M]-	218.04070	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe