CID 5312939

7-methyl-6-oxooctanoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)C(=O)CCCCC(=O)O
InChI
InChI=1S/C9H16O3/c1-7(2)8(10)5-3-4-6-9(11)12/h7H,3-6H2,1-2H3,(H,11,12)
InChIKey
OCTWQXZMIOXBML-UHFFFAOYSA-N
Compound name
7-methyl-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 140.0
[M+Na]+ 195.09916 145.4
[M-H]- 171.10266 138.5
[M+NH4]+ 190.14376 159.5
[M+K]+ 211.07310 145.1
[M+H-H2O]+ 155.10720 135.2
[M+HCOO]- 217.10814 159.4
[M+CH3COO]- 231.12379 180.3
[M+Na-2H]- 193.08461 141.2
[M]+ 172.10939 141.5
[M]- 172.11049 141.5
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