CID 82059

7580-12-3

Structural Information

Molecular Formula
C12H24O3
SMILES
CC(C)C1OC(OC(O1)C(C)C)C(C)C
InChI
InChI=1S/C12H24O3/c1-7(2)10-13-11(8(3)4)15-12(14-10)9(5)6/h7-12H,1-6H3
InChIKey
XYIANCZIPATGDH-UHFFFAOYSA-N
Compound name
2,4,6-tri(propan-2-yl)-1,3,5-trioxane
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

618
Patents

216.17255 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.17983 155.4
[M+Na]+ 239.16177 159.9
[M-H]- 215.16527 160.3
[M+NH4]+ 234.20637 170.3
[M+K]+ 255.13571 163.4
[M+H-H2O]+ 199.16981 149.8
[M+HCOO]- 261.17075 169.5
[M+CH3COO]- 275.18640 193.2
[M+Na-2H]- 237.14722 156.8
[M]+ 216.17200 157.2
[M]- 216.17310 157.2
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