CID 122602

2-tert-butyl-2,5,5-trimethyl-1,3-dioxane

Structural Information

Molecular Formula
C11H22O2
SMILES
CC1(COC(OC1)(C)C(C)(C)C)C
InChI
InChI=1S/C11H22O2/c1-9(2,3)11(6)12-7-10(4,5)8-13-11/h7-8H2,1-6H3
InChIKey
WAFIPMPTSUISGI-UHFFFAOYSA-N
Compound name
2-tert-butyl-2,5,5-trimethyl-1,3-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

186.16199 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 139.2
[M+Na]+ 209.151208 146.2
[M-H]- 185.154714 144.3
[M+NH4]+ 204.195813 161.0
[M+K]+ 225.125148 148.7
[M+H-H2O]+ 169.159250 136.2
[M+HCOO]- 231.160191 156.0
[M+CH3COO]- 245.175841 182.8
[M+Na-2H]- 207.136656 148.5
[M]+ 186.16144142 140.4
[M]- 186.16253858 140.4
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