CID 3020751

2-thienylmethyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

C1=CC=C(C=C1)C(=O)OCC2=CC=CS2

InChI

InChI=1S/C12H10O2S/c13-12(10-5-2-1-3-6-10)14-9-11-7-4-8-15-11/h1-8H,9H2

InChIKey

QFKZQXHPVSHDMJ-UHFFFAOYSA-N

Compound name

thiophen-2-ylmethyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 218.04015 Da
Monoisotopic Mass: 3.0
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	147.6
[M+Na]+	241.029368	155.7
[M-H]-	217.032874	154.8
[M+NH4]+	236.073973	168.2
[M+K]+	257.003308	152.7
[M+H-H2O]+	201.037410	141.3
[M+HCOO]-	263.038351	168.1
[M+CH3COO]-	277.054001	183.2
[M+Na-2H]-	239.014816	149.8
[M]+	218.03960142	150.7
[M]-	218.04069858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe