CID 13386652

Ethyl 2-(isocyanatosulfonyl)benzoate

Structural Information

Molecular Formula

C₁₀H₉NO₅S

SMILES

CCOC(=O)C1=CC=CC=C1S(=O)(=O)N=C=O

InChI

InChI=1S/C10H9NO5S/c1-2-16-10(13)8-5-3-4-6-9(8)17(14,15)11-7-12/h3-6H,2H2,1H3

InChIKey

SQURCHYIFCYSOF-UHFFFAOYSA-N

Compound name

ethyl 2-isocyanatosulfonylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 255.02014 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]+	256.02742	154.2
[M+Na]+	278.00936	164.0
[M+NH4]+	273.05396	159.7
[M+K]+	293.98330	158.2
[M-H]-	254.01286	153.8
[M+Na-2H]-	275.99481	158.6
[M]+	255.01959	155.6
[M]-	255.02069	155.6

Literature stripe

literature stripe

Patent stripe

patents stripe