CID 118124

33970-43-3

Structural Information

Molecular Formula

C₉H₁₈O₅S

SMILES

CCCCCC(C)S(=O)(=O)OOC(=O)C

InChI

InChI=1S/C9H18O5S/c1-4-5-6-7-8(2)15(11,12)14-13-9(3)10/h8H,4-7H2,1-3H3

InChIKey

WRUWUYLNUMCQJL-UHFFFAOYSA-N

Compound name

heptan-2-ylsulfonyl ethaneperoxoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 116
Patents: 238.0875 Da
Monoisotopic Mass: 2.5
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]+	239.094776	151.6
[M+Na]+	261.076718	157.8
[M-H]-	237.080224	151.7
[M+NH4]+	256.121323	169.7
[M+K]+	277.050658	157.5
[M+H-H2O]+	221.084760	146.4
[M+HCOO]-	283.085701	167.2
[M+CH3COO]-	297.101351	188.7
[M+Na-2H]-	259.062166	152.7
[M]+	238.08695142	159.4
[M]-	238.08804858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe