CID 92927

3-methylheptan-2-one

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

318
Patents

128.12012 Da
Monoisotopic Mass

2.4
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