CID 57495033

Ns00004320

Structural Information

Molecular Formula
C12H22O4
SMILES
CC(C)CC1(CCCCC1)OC(=O)C(O)O
InChI
InChI=1S/C12H22O4/c1-9(2)8-12(6-4-3-5-7-12)16-11(15)10(13)14/h9-10,13-14H,3-8H2,1-2H3
InChIKey
RJJQPKCURZCHQY-UHFFFAOYSA-N
Compound name
[1-(2-methylpropyl)cyclohexyl] 2,2-dihydroxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.15181 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 156.0
[M+Na]+ 253.141028 158.5
[M-H]- 229.144534 155.5
[M+NH4]+ 248.185633 173.9
[M+K]+ 269.114968 158.1
[M+H-H2O]+ 213.149070 151.3
[M+HCOO]- 275.150011 170.2
[M+CH3COO]- 289.165661 185.2
[M+Na-2H]- 251.126476 156.1
[M]+ 230.15126142 152.4
[M]- 230.15235858 152.4
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.