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: 7
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]+	219.047426	146.9
[M+Na]+	241.029368	155.9
[M-H]-	217.032874	154.6
[M+NH4]+	236.073973	167.9
[M+K]+	257.003308	152.9
[M+H-H2O]+	201.037410	141.0
[M+HCOO]-	263.038351	167.4
[M+CH3COO]-	277.054001	184.2
[M+Na-2H]-	239.014816	148.5
[M]+	218.03960142	150.4
[M]-	218.04069858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe