CID 3789197

29710-58-5

Structural Information

Molecular Formula

C₁₀H₉ClO₆S

SMILES

COC(=O)C1=CC(=CC(=C1)S(=O)(=O)Cl)C(=O)OC

InChI

InChI=1S/C10H9ClO6S/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)18(11,14)15/h3-5H,1-2H3

InChIKey

OLELLCDSABPKEP-UHFFFAOYSA-N

Compound name

dimethyl 5-chlorosulfonylbenzene-1,3-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 291.98083 Da
Monoisotopic Mass: 1.7
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]+	292.98811	153.9
[M+Na]+	314.97005	163.5
[M-H]-	290.97355	158.7
[M+NH4]+	310.01465	170.9
[M+K]+	330.94399	161.0
[M+H-H2O]+	274.97809	149.5
[M+HCOO]-	336.97903	167.0
[M+CH3COO]-	350.99468	194.0
[M+Na-2H]-	312.95550	156.3
[M]+	291.98028	163.1
[M]-	291.98138	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe