CID 134882415

1144524-93-5

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₄S

SMILES

CC(CCN1C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)Cl

InChI

InChI=1S/C12H12ClNO4S/c1-8(19(13,17)18)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3

InChIKey

YOCMCGODWGOLOP-UHFFFAOYSA-N

Compound name

4-(1,3-dioxoisoindol-2-yl)butane-2-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 301.01755 Da
Monoisotopic Mass: 2.4
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]+	302.02483	164.0
[M+Na]+	324.00677	174.6
[M-H]-	300.01027	168.0
[M+NH4]+	319.05137	182.4
[M+K]+	339.98071	170.0
[M+H-H2O]+	284.01481	159.7
[M+HCOO]-	346.01575	174.7
[M+CH3COO]-	360.03140	197.8
[M+Na-2H]-	321.99222	165.2
[M]+	301.01700	171.0
[M]-	301.01810	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe