CID 112831

3-butyl-3,6,6,9,9-pentamethyl-1,2,4,5-tetroxonane

Structural Information

Molecular Formula
C14H28O4
SMILES
CCCCC1(OOC(CCC(OO1)(C)C)(C)C)C
InChI
InChI=1S/C14H28O4/c1-7-8-9-14(6)17-15-12(2,3)10-11-13(4,5)16-18-14/h7-11H2,1-6H3
InChIKey
FZWQMEIJVHBNED-UHFFFAOYSA-N
Compound name
3-butyl-3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

260.19876 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.20604 202.5
[M+Na]+ 283.18798 205.8
[M-H]- 259.19148 203.1
[M+NH4]+ 278.23258 203.3
[M+K]+ 299.16192 203.3
[M+H-H2O]+ 243.19602 195.2
[M+HCOO]- 305.19696 203.8
[M+CH3COO]- 319.21261 204.2
[M+Na-2H]- 281.17343 204.7
[M]+ 260.19821 203.4
[M]- 260.19931 203.4
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