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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01393 206.8
[M+Na]+ 296.99587 205.7
[M-H]- 272.99937 209.6
[M+NH4]+ 292.04047 201.6
[M+K]+ 312.96981 209.7
[M+H-H2O]+ 257.00391 194.7
[M+HCOO]- 319.00485 204.9
[M+CH3COO]- 333.02050 263.1
[M+Na-2H]- 294.98132 201.2
[M]+ 274.00610 227.9
[M]- 274.00720 227.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.