CID 23424326

Schembl54960

Structural Information

Molecular Formula
C12H16O4S
SMILES
CCOS(=O)(=O)C1=CC=CC2=C1C(CO2)(C)C
InChI
InChI=1S/C12H16O4S/c1-4-16-17(13,14)10-7-5-6-9-11(10)12(2,3)8-15-9/h5-7H,4,8H2,1-3H3
InChIKey
HBXWAITUZKDDNP-UHFFFAOYSA-N
Compound name
ethyl 3,3-dimethyl-2H-1-benzofuran-4-sulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13837
Patents

256.07693 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.084206 153.4
[M+Na]+ 279.066148 163.5
[M-H]- 255.069654 159.3
[M+NH4]+ 274.110753 175.0
[M+K]+ 295.040088 162.4
[M+H-H2O]+ 239.074190 149.8
[M+HCOO]- 301.075131 170.0
[M+CH3COO]- 315.090781 190.7
[M+Na-2H]- 277.051596 159.3
[M]+ 256.07638142 160.7
[M]- 256.07747858 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe