CID 12662650

4,4-dimethyl-5-oxohexanoic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(=O)C(C)(C)CCC(=O)O
InChI
InChI=1S/C8H14O3/c1-6(9)8(2,3)5-4-7(10)11/h4-5H2,1-3H3,(H,10,11)
InChIKey
VXUSWEIGIWHZEW-UHFFFAOYSA-N
Compound name
4,4-dimethyl-5-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

158.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.0
[M+Na]+ 181.08352 140.6
[M-H]- 157.08702 133.0
[M+NH4]+ 176.12812 154.3
[M+K]+ 197.05746 140.4
[M+H-H2O]+ 141.09156 130.1
[M+HCOO]- 203.09250 153.3
[M+CH3COO]- 217.10815 176.6
[M+Na-2H]- 179.06897 137.9
[M]+ 158.09375 135.3
[M]- 158.09485 135.3
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

patents stripe