CID 9991354

88165-26-8

Structural Information

Molecular Formula
C11H16O5
SMILES
CC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)O)C(=O)OC)C
InChI
InChI=1S/C11H16O5/c1-11(2)15-8-5-6(10(13)14-3)4-7(12)9(8)16-11/h5,7-9,12H,4H2,1-3H3/t7-,8-,9+/m1/s1
InChIKey
BPQMQIJLKGETOF-HLTSFMKQSA-N
Compound name
methyl (3aR,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

228.09978 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10706 146.9
[M+Na]+ 251.08900 155.0
[M-H]- 227.09250 151.6
[M+NH4]+ 246.13360 167.0
[M+K]+ 267.06294 156.2
[M+H-H2O]+ 211.09704 143.4
[M+HCOO]- 273.09798 163.9
[M+CH3COO]- 287.11363 186.5
[M+Na-2H]- 249.07445 151.8
[M]+ 228.09923 149.6
[M]- 228.10033 149.6
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.