CID 231586

2,2,4,6,6-pentamethyl-3,5-heptanedione

Structural Information

Molecular Formula
C12H22O2
SMILES
CC(C(=O)C(C)(C)C)C(=O)C(C)(C)C
InChI
InChI=1S/C12H22O2/c1-8(9(13)11(2,3)4)10(14)12(5,6)7/h8H,1-7H3
InChIKey
WMZURKKTJQPBOJ-UHFFFAOYSA-N
Compound name
2,2,4,6,6-pentamethylheptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

198.16199 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 145.2
[M+Na]+ 221.15121 151.1
[M-H]- 197.15471 145.7
[M+NH4]+ 216.19581 165.1
[M+K]+ 237.12515 151.5
[M+H-H2O]+ 181.15925 141.8
[M+HCOO]- 243.16019 162.2
[M+CH3COO]- 257.17584 189.3
[M+Na-2H]- 219.13666 147.6
[M]+ 198.16144 147.4
[M]- 198.16254 147.4
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