CID 6454351

62140-67-4

Structural Information

Molecular Formula

C₁₁H₁₄O₅S

SMILES

CCS(=O)(=O)C1=CC(=C(C=C1)OC)C(=O)OC

InChI

InChI=1S/C11H14O5S/c1-4-17(13,14)8-5-6-10(15-2)9(7-8)11(12)16-3/h5-7H,4H2,1-3H3

InChIKey

UUARTHQJSZTOEM-UHFFFAOYSA-N

Compound name

methyl 5-ethylsulfonyl-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 6
Patents: 258.05618 Da
Monoisotopic Mass: 1.6
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]+	259.06346	155.9
[M+Na]+	281.04540	166.6
[M+NH4]+	276.09000	162.0
[M+K]+	297.01934	160.8
[M-H]-	257.04890	155.3
[M+Na-2H]-	279.03085	159.8
[M]+	258.05563	157.6
[M]-	258.05673	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe