CID 212996

1,3-propanediol, 2-cyclohexyl-2-ethyl-

Structural Information

Molecular Formula
C11H22O2
SMILES
CCC(CO)(CO)C1CCCCC1
InChI
InChI=1S/C11H22O2/c1-2-11(8-12,9-13)10-6-4-3-5-7-10/h10,12-13H,2-9H2,1H3
InChIKey
VKVNNYYLKZRPQJ-UHFFFAOYSA-N
Compound name
2-cyclohexyl-2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

186.16199 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 146.3
[M+Na]+ 209.151208 149.2
[M-H]- 185.154714 145.7
[M+NH4]+ 204.195813 164.4
[M+K]+ 225.125148 147.1
[M+H-H2O]+ 169.159250 141.3
[M+HCOO]- 231.160191 161.6
[M+CH3COO]- 245.175841 177.6
[M+Na-2H]- 207.136656 150.1
[M]+ 186.16144142 141.3
[M]- 186.16253858 141.3
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

patents stripe