CID 7822

5-methylheptan-3-one

Structural Information

Molecular Formula
C8H16O
SMILES
CCC(C)CC(=O)CC
InChI
InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
InChIKey
PSBKJPTZCVYXSD-UHFFFAOYSA-N
Compound name
5-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

4962
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 129.8
[M+Na]+ 151.10934 139.9
[M+NH4]+ 146.15394 137.9
[M+K]+ 167.08328 134.6
[M-H]- 127.11284 129.3
[M+Na-2H]- 149.09479 133.2
[M]+ 128.11957 130.9
[M]- 128.12067 130.9
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