CID 13213120

Ethyl 3-sulfanylbenzoate

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

CCOC(=O)C1=CC(=CC=C1)S

InChI

InChI=1S/C9H10O2S/c1-2-11-9(10)7-4-3-5-8(12)6-7/h3-6,12H,2H2,1H3

InChIKey

SGANYRZUHNIRAM-UHFFFAOYSA-N

Compound name

ethyl 3-sulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 182.04015 Da
Monoisotopic Mass: 2.7
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]+	183.047426	135.9
[M+Na]+	205.029368	144.4
[M-H]-	181.032874	140.1
[M+NH4]+	200.073973	156.6
[M+K]+	221.003308	142.4
[M+H-H2O]+	165.037410	130.3
[M+HCOO]-	227.038351	154.8
[M+CH3COO]-	241.054001	179.6
[M+Na-2H]-	203.014816	138.9
[M]+	182.03960142	139.8
[M]-	182.04069858	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe