CID 124251760

3-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)-2,2-dimethylpropane-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₄S

SMILES

CC(C)(CN1C(=O)C2=CC=CC=C2C1=O)CS(=O)(=O)Cl

InChI

InChI=1S/C13H14ClNO4S/c1-13(2,8-20(14,18)19)7-15-11(16)9-5-3-4-6-10(9)12(15)17/h3-6H,7-8H2,1-2H3

InChIKey

KONCLKJNCZWBPW-UHFFFAOYSA-N

Compound name

3-(1,3-dioxoisoindol-2-yl)-2,2-dimethylpropane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.0332 Da
Monoisotopic Mass: 2.8
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]+	316.040476	170.3
[M+Na]+	338.022418	181.0
[M-H]-	314.025924	174.3
[M+NH4]+	333.067023	188.2
[M+K]+	353.996358	176.2
[M+H-H2O]+	298.030460	166.2
[M+HCOO]-	360.031401	180.1
[M+CH3COO]-	374.047051	200.4
[M+Na-2H]-	336.007866	173.1
[M]+	315.03265142	177.6
[M]-	315.03374858	177.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.