CID 21182068

18729-72-1

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₄S

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCS(=O)(=O)Cl

InChI

InChI=1S/C12H12ClNO4S/c13-19(17,18)8-4-3-7-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2

InChIKey

WPSHQXABFAYZRV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
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	164.7
[M+Na]+	324.00677	175.7
[M-H]-	300.01027	168.7
[M+NH4]+	319.05137	183.2
[M+K]+	339.98071	170.6
[M+H-H2O]+	284.01481	160.2
[M+HCOO]-	346.01575	176.5
[M+CH3COO]-	360.03140	197.0
[M+Na-2H]-	321.99222	166.8
[M]+	301.01700	172.3
[M]-	301.01810	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe