CID 22511

3-methyloctan-2-one

Structural Information

Molecular Formula
C9H18O
SMILES
CCCCCC(C)C(=O)C
InChI
InChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKey
XSWHAOGCTCBDIT-UHFFFAOYSA-N
Compound name
3-methyloctan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

214
Patents

142.13577 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.14305 134.6
[M+Na]+ 165.12499 140.5
[M-H]- 141.12849 134.6
[M+NH4]+ 160.16959 156.4
[M+K]+ 181.09893 140.3
[M+H-H2O]+ 125.13303 130.0
[M+HCOO]- 187.13397 155.9
[M+CH3COO]- 201.14962 179.1
[M+Na-2H]- 163.11044 137.7
[M]+ 142.13522 136.5
[M]- 142.13632 136.5
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