CID 9906318

Ethyl (3ar,7r,7ar)-2,2-diethyl-3a,6,7,7a-tetrahydro-7-[(methylsulfonyl)oxy]-1,3-benzodioxole-5-carboxylate

Structural Information

Molecular Formula
C15H24O7S
SMILES
CCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OS(=O)(=O)C)C(=O)OCC)CC
InChI
InChI=1S/C15H24O7S/c1-5-15(6-2)20-11-8-10(14(16)19-7-3)9-12(13(11)21-15)22-23(4,17)18/h8,11-13H,5-7,9H2,1-4H3/t11-,12-,13-/m1/s1
InChIKey
ACWOABVIOKTVCQ-JHJVBQTASA-N
Compound name
ethyl (3aR,7R,7aR)-2,2-diethyl-7-methylsulfonyloxy-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

348.12427 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13155 174.9
[M+Na]+ 371.11349 181.8
[M-H]- 347.11699 180.2
[M+NH4]+ 366.15809 191.1
[M+K]+ 387.08743 183.1
[M+H-H2O]+ 331.12153 171.6
[M+HCOO]- 393.12247 186.5
[M+CH3COO]- 407.13812 208.0
[M+Na-2H]- 369.09894 178.3
[M]+ 348.12372 184.4
[M]- 348.12482 184.4
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