CID 112295

2,2,7-trimethyloctane-3,5-dione

Structural Information

Molecular Formula
C11H20O2
SMILES
CC(C)CC(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C11H20O2/c1-8(2)6-9(12)7-10(13)11(3,4)5/h8H,6-7H2,1-5H3
InChIKey
KEBPOWLGOOTMPK-UHFFFAOYSA-N
Compound name
2,2,7-trimethyloctane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

206
Patents

184.14633 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 143.4
[M+Na]+ 207.13555 149.2
[M-H]- 183.13905 143.6
[M+NH4]+ 202.18015 163.6
[M+K]+ 223.10949 149.2
[M+H-H2O]+ 167.14359 139.3
[M+HCOO]- 229.14453 162.1
[M+CH3COO]- 243.16018 186.6
[M+Na-2H]- 205.12100 145.2
[M]+ 184.14578 145.8
[M]- 184.14688 145.8
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.