CID 12634596

3,5-dimethylhexan-2-one

Structural Information

Molecular Formula
C8H16O
SMILES
CC(C)CC(C)C(=O)C
InChI
InChI=1S/C8H16O/c1-6(2)5-7(3)8(4)9/h6-7H,5H2,1-4H3
InChIKey
YJESALUAHUVISI-UHFFFAOYSA-N
Compound name
3,5-dimethylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

156
Patents

128.12012 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.12740 129.7
[M+Na]+ 151.10934 135.8
[M-H]- 127.11284 130.1
[M+NH4]+ 146.15394 152.0
[M+K]+ 167.08328 136.4
[M+H-H2O]+ 111.11738 125.5
[M+HCOO]- 173.11832 150.4
[M+CH3COO]- 187.13397 177.0
[M+Na-2H]- 149.09479 132.2
[M]+ 128.11957 130.6
[M]- 128.12067 130.6
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