CID 12187

5-methylhexan-3-one

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

0
References

6953
Patents

114.10446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.11174 125.1
[M+Na]+ 137.09368 131.8
[M-H]- 113.09718 125.5
[M+NH4]+ 132.13828 148.0
[M+K]+ 153.06762 132.2
[M+H-H2O]+ 97.101720 120.9
[M+HCOO]- 159.10266 147.1
[M+CH3COO]- 173.11831 173.1
[M+Na-2H]- 135.07913 129.3
[M]+ 114.10391 126.3
[M]- 114.10501 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