CID 11470862

Ethyl7-sulfoheptanoate

Structural Information

Molecular Formula

C₉H₁₇ClO₄S

SMILES

CCOC(=O)CCCCCCS(=O)(=O)Cl

InChI

InChI=1S/C9H17ClO4S/c1-2-14-9(11)7-5-3-4-6-8-15(10,12)13/h2-8H2,1H3

InChIKey

SPYSCEZEUXCFBT-UHFFFAOYSA-N

Compound name

ethyl 7-chlorosulfonylheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.05362 Da
Monoisotopic Mass: 2.2
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]+	257.06090	157.1
[M+Na]+	279.04284	165.6
[M+NH4]+	274.08744	162.9
[M+K]+	295.01678	158.9
[M-H]-	255.04634	154.0
[M+Na-2H]-	277.02829	157.8
[M]+	256.05307	157.9
[M]-	256.05417	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe