CID 6850757

Menthoxypropane diol

Structural Information

Molecular Formula
C13H26O3
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OCC(CO)O)C(C)C
InChI
InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3/t10-,11?,12+,13-/m1/s1
InChIKey
MDVYIGJINBYKOM-IBSWDFHHSA-N
Compound name
3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

4
References

8229
Patents

230.1882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.195476 157.7
[M+Na]+ 253.177418 160.8
[M-H]- 229.180924 157.4
[M+NH4]+ 248.222023 174.5
[M+K]+ 269.151358 159.3
[M+H-H2O]+ 213.185460 152.3
[M+HCOO]- 275.186401 172.2
[M+CH3COO]- 289.202051 189.5
[M+Na-2H]- 251.162866 156.0
[M]+ 230.18765142 154.9
[M]- 230.18874858 154.9
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