CID 86501

4-methylhexan-3-one

Structural Information

Molecular Formula
C7H14O
SMILES
CCC(C)C(=O)CC
InChI
InChI=1S/C7H14O/c1-4-6(3)7(8)5-2/h6H,4-5H2,1-3H3
InChIKey
ULPMRIXXHGUZFA-UHFFFAOYSA-N
Compound name
4-methylhexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7181
Patents

114.10446 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.111736 125.1
[M+Na]+ 137.093678 131.8
[M-H]- 113.097184 125.5
[M+NH4]+ 132.138283 148.0
[M+K]+ 153.067618 132.2
[M+H-H2O]+ 97.101720 120.9
[M+HCOO]- 159.102661 147.1
[M+CH3COO]- 173.118311 173.1
[M+Na-2H]- 135.079126 129.3
[M]+ 114.10391142 126.3
[M]- 114.10500858 126.3
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