CID 536079

26322-82-7

Structural Information

Molecular Formula
C11H14O5S
SMILES
CC1(C(OC2=C1C=C(C=C2)OS(=O)(=O)C)O)C
InChI
InChI=1S/C11H14O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6,10,12H,1-3H3
InChIKey
KNHJTPLSWOEZHZ-UHFFFAOYSA-N
Compound name
(2-hydroxy-3,3-dimethyl-2H-1-benzofuran-5-yl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

15
Patents

258.05618 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.063456 151.4
[M+Na]+ 281.045398 162.1
[M-H]- 257.048904 156.3
[M+NH4]+ 276.090003 172.4
[M+K]+ 297.019338 160.9
[M+H-H2O]+ 241.053440 148.4
[M+HCOO]- 303.054381 167.0
[M+CH3COO]- 317.070031 188.6
[M+Na-2H]- 279.030846 157.3
[M]+ 258.05563142 158.4
[M]- 258.05672858 158.4
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