CID 73407325

2,4-dimethyl-5-oxoheptanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC(=O)C(C)CC(C)C(=O)O
InChI
InChI=1S/C9H16O3/c1-4-8(10)6(2)5-7(3)9(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)
InChIKey
WXIBJPPLGHXDOY-UHFFFAOYSA-N
Compound name
2,4-dimethyl-5-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 139.7
[M+Na]+ 195.09916 145.0
[M-H]- 171.10266 138.4
[M+NH4]+ 190.14376 159.2
[M+K]+ 211.07310 145.1
[M+H-H2O]+ 155.10720 135.1
[M+HCOO]- 217.10814 158.2
[M+CH3COO]- 231.12379 181.2
[M+Na-2H]- 193.08461 139.7
[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

No patent data available for this compound.