CID 140549

4,4-dimethyl-3-hexanone

Structural Information

Molecular Formula
C8H16O
SMILES
CCC(=O)C(C)(C)CC
InChI
InChI=1S/C8H16O/c1-5-7(9)8(3,4)6-2/h5-6H2,1-4H3
InChIKey
YEDJXYBDQSVPFJ-UHFFFAOYSA-N
Compound name
4,4-dimethylhexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

268
Patents

128.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 128.7
[M+Na]+ 151.10934 135.8
[M-H]- 127.11284 129.2
[M+NH4]+ 146.15394 151.3
[M+K]+ 167.08328 135.8
[M+H-H2O]+ 111.11738 125.0
[M+HCOO]- 173.11832 149.9
[M+CH3COO]- 187.13397 175.5
[M+Na-2H]- 149.09479 134.4
[M]+ 128.11957 130.5
[M]- 128.12067 130.5
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