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]+ 173.11722 138.9
[M+Na]+ 195.09916 145.1
[M-H]- 171.10266 137.8
[M+NH4]+ 190.14376 158.7
[M+K]+ 211.07310 144.8
[M+H-H2O]+ 155.10720 134.9
[M+HCOO]- 217.10814 157.9
[M+CH3COO]- 231.12379 179.0
[M+Na-2H]- 193.08461 142.3
[M]+ 172.10939 140.6
[M]- 172.11049 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