CID 57247006

Methyl 2-(sulfanylmethyl)benzoate

Structural Information

Molecular Formula

C₉H₁₀O₂S

SMILES

COC(=O)C1=CC=CC=C1CS

InChI

InChI=1S/C9H10O2S/c1-11-9(10)8-5-3-2-4-7(8)6-12/h2-5,12H,6H2,1H3

InChIKey

VEAVVESCIXDWGD-UHFFFAOYSA-N

Compound name

methyl 2-(sulfanylmethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 182.04015 Da
Monoisotopic Mass: 2.5
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]+	183.04743	135.9
[M+Na]+	205.02937	144.4
[M-H]-	181.03287	140.1
[M+NH4]+	200.07397	156.6
[M+K]+	221.00331	142.4
[M+H-H2O]+	165.03741	130.3
[M+HCOO]-	227.03835	154.8
[M+CH3COO]-	241.05400	179.6
[M+Na-2H]-	203.01482	138.9
[M]+	182.03960	139.8
[M]-	182.04070	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe