CID 138611

2,2,4-trimethyl-3-pentanone

Structural Information

Molecular Formula
C8H16O
SMILES
CC(C)C(=O)C(C)(C)C
InChI
InChI=1S/C8H16O/c1-6(2)7(9)8(3,4)5/h6H,1-5H3
InChIKey
OVCHQRXVZXVQNQ-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

786
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 128.3
[M+Na]+ 151.10934 135.2
[M-H]- 127.11284 129.0
[M+NH4]+ 146.15394 150.9
[M+K]+ 167.08328 135.8
[M+H-H2O]+ 111.11738 124.8
[M+HCOO]- 173.11832 148.5
[M+CH3COO]- 187.13397 175.7
[M+Na-2H]- 149.09479 132.8
[M]+ 128.11957 129.4
[M]- 128.12067 129.4
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