CID 3016169

4,6,6-trimethylheptan-2-one

Structural Information

Molecular Formula
C10H20O
SMILES
CC(CC(=O)C)CC(C)(C)C
InChI
InChI=1S/C10H20O/c1-8(6-9(2)11)7-10(3,4)5/h8H,6-7H2,1-5H3
InChIKey
HSCMOVWILATROF-UHFFFAOYSA-N
Compound name
4,6,6-trimethylheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

156.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.158686 137.9
[M+Na]+ 179.140628 144.0
[M-H]- 155.144134 138.2
[M+NH4]+ 174.185233 159.4
[M+K]+ 195.114568 144.0
[M+H-H2O]+ 139.148670 133.9
[M+HCOO]- 201.149611 157.4
[M+CH3COO]- 215.165261 181.7
[M+Na-2H]- 177.126076 141.2
[M]+ 156.15086142 139.7
[M]- 156.15195858 139.7
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