CID 44146680

71317-42-5

Structural Information

Molecular Formula
C13H22O7S
SMILES
CC(C)OC(=O)C(CC(=O)OC1CCCCC1)S(=O)(=O)O
InChI
InChI=1S/C13H22O7S/c1-9(2)19-13(15)11(21(16,17)18)8-12(14)20-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3,(H,16,17,18)
InChIKey
GPKKNMDIOALRHC-UHFFFAOYSA-N
Compound name
4-cyclohexyloxy-1,4-dioxo-1-propan-2-yloxybutane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1086 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.11588 170.2
[M+Na]+ 345.09782 171.8
[M-H]- 321.10132 170.6
[M+NH4]+ 340.14242 183.1
[M+K]+ 361.07176 171.8
[M+H-H2O]+ 305.10586 164.3
[M+HCOO]- 367.10680 179.0
[M+CH3COO]- 381.12245 199.5
[M+Na-2H]- 343.08327 167.9
[M]+ 322.10805 172.0
[M]- 322.10915 172.0
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.