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

4
Patents

186.16199 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 146.3
[M+Na]+ 209.15121 149.2
[M-H]- 185.15471 145.7
[M+NH4]+ 204.19581 164.4
[M+K]+ 225.12515 147.1
[M+H-H2O]+ 169.15925 141.3
[M+HCOO]- 231.16019 161.6
[M+CH3COO]- 245.17584 177.6
[M+Na-2H]- 207.13666 150.1
[M]+ 186.16144 141.3
[M]- 186.16254 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