CID 21867

5660-50-4

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCCCCCC1(OCC(O1)CO)C
InChI
InChI=1S/C12H24O3/c1-3-4-5-6-7-8-12(2)14-10-11(9-13)15-12/h11,13H,3-10H2,1-2H3
InChIKey
XNARJYMHDDBRQP-UHFFFAOYSA-N
Compound name
(2-heptyl-2-methyl-1,3-dioxolan-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.17255 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 152.0
[M+Na]+ 239.161768 157.3
[M-H]- 215.165274 154.6
[M+NH4]+ 234.206373 171.2
[M+K]+ 255.135708 157.8
[M+H-H2O]+ 199.169810 147.6
[M+HCOO]- 261.170751 170.6
[M+CH3COO]- 275.186401 185.4
[M+Na-2H]- 237.147216 156.5
[M]+ 216.17200142 155.2
[M]- 216.17309858 155.2
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.