CID 7373179

111969-64-3

Structural Information

Molecular Formula
C12H22O4
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)O)C(C)C
InChI
InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKey
BWZMJRSMHQDFIT-KXUCPTDWSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

230.15181 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 154.3
[M+Na]+ 253.14103 157.8
[M-H]- 229.14453 154.3
[M+NH4]+ 248.18563 170.8
[M+K]+ 269.11497 157.1
[M+H-H2O]+ 213.14907 149.0
[M+HCOO]- 275.15001 168.5
[M+CH3COO]- 289.16566 188.1
[M+Na-2H]- 251.12648 152.0
[M]+ 230.15126 151.1
[M]- 230.15236 151.1
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