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 147.8
[M+Na]+ 251.08900 157.3
[M+NH4]+ 246.13360 156.1
[M+K]+ 267.06294 154.4
[M-H]- 227.09250 150.0
[M+Na-2H]- 249.07445 149.6
[M]+ 228.09923 149.7
[M]- 228.10033 149.7
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