CID 71756573

6-methyl-7-oxooctanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

172.10994 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe