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

17
Patents

158.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 134.0
[M+Na]+ 181.083518 140.6
[M-H]- 157.087024 133.0
[M+NH4]+ 176.128123 154.3
[M+K]+ 197.057458 140.4
[M+H-H2O]+ 141.091560 130.1
[M+HCOO]- 203.092501 153.3
[M+CH3COO]- 217.108151 176.6
[M+Na-2H]- 179.068966 137.9
[M]+ 158.09375142 135.3
[M]- 158.09484858 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