CID 100954827

Dtxsid901015798

Structural Information

Molecular Formula
C12H20O3
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@]1(OC2(C)C)C
InChI
InChI=1S/C12H20O3/c1-8(13)14-10-7-9-5-6-12(10,4)15-11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1
InChIKey
XRKZFZWIYZDOQO-JBLDHEPKSA-N
Compound name
[(1R,4S,6S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

18
Patents

212.14125 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 149.0
[M+Na]+ 235.13047 154.9
[M-H]- 211.13397 146.8
[M+NH4]+ 230.17507 175.1
[M+K]+ 251.10441 154.7
[M+H-H2O]+ 195.13851 144.8
[M+HCOO]- 257.13945 158.5
[M+CH3COO]- 271.15510 192.6
[M+Na-2H]- 233.11592 159.8
[M]+ 212.14070 153.6
[M]- 212.14180 153.6
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.