CID 158300

83056-32-0

Structural Information

Molecular Formula

C₁₀H₉NO₅S

SMILES

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

InChI

InChI=1S/C10H9NO5S/c1-16-10(13)9-5-3-2-4-8(9)6-17(14,15)11-7-12/h2-5H,6H2,1H3

InChIKey

HPFGDWSUQHUCBU-UHFFFAOYSA-N

Compound name

methyl 2-(isocyanatosulfonylmethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 3
Patents: 255.02014 Da
Monoisotopic Mass: 2.1
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

No literature data available for this compound.

Patent stripe

patents stripe