CID 145867040

2375269-01-3

Structural Information

Molecular Formula

C₁₁H₁₁ClO₄S

SMILES

COC(=O)C12C3C4C1C5C2C3C45CS(=O)(=O)Cl

InChI

InChI=1S/C11H11ClO4S/c1-16-9(13)11-6-3-7(11)5-8(11)4(6)10(3,5)2-17(12,14)15/h3-8H,2H2,1H3

InChIKey

RORXIBQCOHFONF-UHFFFAOYSA-N

Compound name

methyl 4-(chlorosulfonylmethyl)cubane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.00665 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]+	275.013926	206.8
[M+Na]+	296.995868	205.7
[M-H]-	272.999374	209.6
[M+NH4]+	292.040473	201.6
[M+K]+	312.969808	209.7
[M+H-H2O]+	257.003910	194.7
[M+HCOO]-	319.004851	204.9
[M+CH3COO]-	333.020501	263.1
[M+Na-2H]-	294.981316	201.2
[M]+	274.00610142	227.9
[M]-	274.00719858	227.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.