CID 57657957

1027730-86-4

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

COC(=O)C1=CC(=CC=C1)S(=N)(=O)C

InChI

InChI=1S/C9H11NO3S/c1-13-9(11)7-4-3-5-8(6-7)14(2,10)12/h3-6,10H,1-2H3

InChIKey

ZCHYRMLFEIFTTR-UHFFFAOYSA-N

Compound name

methyl 3-(methylsulfonimidoyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 213.04596 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]+	214.05324	145.2
[M+Na]+	236.03518	155.6
[M+NH4]+	231.07978	152.3
[M+K]+	252.00912	149.4
[M-H]-	212.03868	145.9
[M+Na-2H]-	234.02063	150.4
[M]+	213.04541	147.2
[M]-	213.04651	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe