CID 2734078

3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexoxonane

Structural Information

Molecular Formula
C12H24O6
SMILES
CCC1(OOC(OOC(OO1)(C)CC)(C)CC)C
InChI
InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3
InChIKey
KVWLLOIEGKLBPA-UHFFFAOYSA-N
Compound name
3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1282
Patents

264.1573 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16458 208.6
[M+Na]+ 287.14652 211.6
[M-H]- 263.15002 209.0
[M+NH4]+ 282.19112 209.2
[M+K]+ 303.12046 209.1
[M+H-H2O]+ 247.15456 201.2
[M+HCOO]- 309.15550 209.5
[M+CH3COO]- 323.17115 209.8
[M+Na-2H]- 285.13197 210.0
[M]+ 264.15675 209.2
[M]- 264.15785 209.2
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