CID 12474851

3-(methoxymethyl)-5-methylhexan-2-one

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C)CC(COC)C(=O)C
InChI
InChI=1S/C9H18O2/c1-7(2)5-9(6-11-4)8(3)10/h7,9H,5-6H2,1-4H3
InChIKey
IMQSFQFQLRIGIT-UHFFFAOYSA-N
Compound name
3-(methoxymethyl)-5-methylhexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.13068 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.7
[M+Na]+ 181.11990 143.4
[M-H]- 157.12340 137.8
[M+NH4]+ 176.16450 158.8
[M+K]+ 197.09384 144.2
[M+H-H2O]+ 141.12794 133.0
[M+HCOO]- 203.12888 158.3
[M+CH3COO]- 217.14453 181.9
[M+Na-2H]- 179.10535 139.6
[M]+ 158.13013 140.5
[M]- 158.13123 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.