CID 62151

Frescolat ml

Structural Information

Molecular Formula
C13H24O3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(C)O)C(C)C
InChI
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10?,11+,12-/m1/s1
InChIKey
UJNOLBSYLSYIBM-SGUBAKSOSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

18901
Patents

228.17255 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.17983 155.2
[M+Na]+ 251.16177 158.9
[M-H]- 227.16527 156.6
[M+NH4]+ 246.20637 172.7
[M+K]+ 267.13571 158.3
[M+H-H2O]+ 211.16981 149.9
[M+HCOO]- 273.17075 170.5
[M+CH3COO]- 287.18640 191.5
[M+Na-2H]- 249.14722 152.9
[M]+ 228.17200 152.9
[M]- 228.17310 152.9
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