CID 18751

3337-70-0

Structural Information

Molecular Formula

C₈H₈N₂O₆S

SMILES

COC(=O)NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1S/C8H8N2O6S/c1-16-8(11)9-17(14,15)7-4-2-6(3-5-7)10(12)13/h2-5H,1H3,(H,9,11)

InChIKey

AZXRVBPSEKZZFS-UHFFFAOYSA-N

Compound name

methyl N-(4-nitrophenyl)sulfonylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 260.0103 Da
Monoisotopic Mass: 0.2
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]+	261.01758	148.6
[M+Na]+	282.99952	158.1
[M+NH4]+	278.04412	153.9
[M+K]+	298.97346	156.4
[M-H]-	259.00302	149.1
[M+Na-2H]-	280.98497	152.7
[M]+	260.00975	150.0
[M]-	260.01085	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe