CID 10608119

Methyl 4-(chlorosulfonyl)butanoate

Structural Information

Molecular Formula

C₅H₉ClO₄S

SMILES

COC(=O)CCCS(=O)(=O)Cl

InChI

InChI=1S/C5H9ClO4S/c1-10-5(7)3-2-4-11(6,8)9/h2-4H2,1H3

InChIKey

JJXNQSGCXYTONF-UHFFFAOYSA-N

Compound name

methyl 4-chlorosulfonylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 199.99101 Da
Monoisotopic Mass: 0.6
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]+	200.998286	135.5
[M+Na]+	222.980228	144.4
[M-H]-	198.983734	136.6
[M+NH4]+	218.024833	156.1
[M+K]+	238.954168	142.2
[M+H-H2O]+	182.988270	132.2
[M+HCOO]-	244.989211	148.7
[M+CH3COO]-	259.004861	177.7
[M+Na-2H]-	220.965676	139.1
[M]+	199.99046142	142.6
[M]-	199.99155858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe