CID 4101393

2,4-dimethyl-5-oxohexanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(CC(C)C(=O)O)C(=O)C
InChI
InChI=1S/C8H14O3/c1-5(7(3)9)4-6(2)8(10)11/h5-6H,4H2,1-3H3,(H,10,11)
InChIKey
SPSSBFRNUFPFJQ-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

158.0943 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.9
[M+Na]+ 181.08352 140.6
[M-H]- 157.08702 133.8
[M+NH4]+ 176.12812 155.0
[M+K]+ 197.05746 141.1
[M+H-H2O]+ 141.09156 130.6
[M+HCOO]- 203.09250 153.8
[M+CH3COO]- 217.10815 178.2
[M+Na-2H]- 179.06897 135.5
[M]+ 158.09375 135.5
[M]- 158.09485 135.5
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