CID 23009069

6,6-dimethyl-5-oxoheptanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)(C)C(=O)CCCC(=O)O
InChI
InChI=1S/C9H16O3/c1-9(2,3)7(10)5-4-6-8(11)12/h4-6H2,1-3H3,(H,11,12)
InChIKey
SUGPUUGENXAWCC-UHFFFAOYSA-N
Compound name
6,6-dimethyl-5-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

172.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.9
[M+Na]+ 195.099158 145.1
[M-H]- 171.102664 137.8
[M+NH4]+ 190.143763 158.7
[M+K]+ 211.073098 144.8
[M+H-H2O]+ 155.107200 134.9
[M+HCOO]- 217.108141 157.9
[M+CH3COO]- 231.123791 179.0
[M+Na-2H]- 193.084606 142.3
[M]+ 172.10939142 140.6
[M]- 172.11048858 140.6
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