CID 84726517

1784373-94-9

Structural Information

Molecular Formula

C₈H₆ClNO₃S

SMILES

C1C2=C(C=CC(=C2)S(=O)(=O)Cl)C(=O)N1

InChI

InChI=1S/C8H6ClNO3S/c9-14(12,13)6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)

InChIKey

MJSPQTGFGDBXEV-UHFFFAOYSA-N

Compound name

1-oxo-2,3-dihydroisoindole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 230.9757 Da
Monoisotopic Mass: 0.8
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]+	231.98298	145.7
[M+Na]+	253.96492	157.3
[M+NH4]+	249.00952	153.6
[M+K]+	269.93886	151.8
[M-H]-	229.96842	145.2
[M+Na-2H]-	251.95037	149.3
[M]+	230.97515	147.8
[M]-	230.97625	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe