CID 11171111

595581-64-9

Structural Information

Molecular Formula
C8H12O3
SMILES
CC1(O[C@@H]2CCC(=O)[C@@H]2O1)C
InChI
InChI=1S/C8H12O3/c1-8(2)10-6-4-3-5(9)7(6)11-8/h6-7H,3-4H2,1-2H3/t6-,7+/m1/s1
InChIKey
NVWKQINXZFLZPL-RQJHMYQMSA-N
Compound name
(3aR,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

156.07864 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 129.0
[M+Na]+ 179.06786 138.1
[M-H]- 155.07136 135.0
[M+NH4]+ 174.11246 154.2
[M+K]+ 195.04180 139.3
[M+H-H2O]+ 139.07590 126.6
[M+HCOO]- 201.07684 149.8
[M+CH3COO]- 215.09249 174.5
[M+Na-2H]- 177.05331 135.1
[M]+ 156.07809 130.4
[M]- 156.07919 130.4
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