CID 16769849

503469-97-4

Structural Information

Molecular Formula

C₉H₆ClNO₄S

SMILES

CN1C(=O)C2=C(C1=O)C=C(C=C2)S(=O)(=O)Cl

InChI

InChI=1S/C9H6ClNO4S/c1-11-8(12)6-3-2-5(16(10,14)15)4-7(6)9(11)13/h2-4H,1H3

InChIKey

RNFAQXYDTSREKC-UHFFFAOYSA-N

Compound name

2-methyl-1,3-dioxoisoindole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.9706 Da
Monoisotopic Mass: 1.4
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]+	259.97788	150.5
[M+Na]+	281.95982	163.6
[M-H]-	257.96332	155.3
[M+NH4]+	277.00442	171.0
[M+K]+	297.93376	159.2
[M+H-H2O]+	241.96786	146.9
[M+HCOO]-	303.96880	163.2
[M+CH3COO]-	317.98445	189.3
[M+Na-2H]-	279.94527	153.5
[M]+	258.97005	157.4
[M]-	258.97115	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe