CID 70700

2,2,6,6-tetramethylheptane-3,5-dione

Structural Information

Molecular Formula
C11H20O2
SMILES
CC(C)(C)C(=O)CC(=O)C(C)(C)C
InChI
InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
InChIKey
YRAJNWYBUCUFBD-UHFFFAOYSA-N
Compound name
2,2,6,6-tetramethylheptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

33
References

15783
Patents

184.14633 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.15361 141.9
[M+Na]+ 207.13555 148.4
[M-H]- 183.13905 142.4
[M+NH4]+ 202.18015 162.4
[M+K]+ 223.10949 148.5
[M+H-H2O]+ 167.14359 138.5
[M+HCOO]- 229.14453 160.1
[M+CH3COO]- 243.16018 185.4
[M+Na-2H]- 205.12100 145.9
[M]+ 184.14578 144.4
[M]- 184.14688 144.4
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