CID 12313856

3,7-dimethyl-6-oxooctanoic acid

Structural Information

Molecular Formula
C10H18O3
SMILES
CC(C)C(=O)CCC(C)CC(=O)O
InChI
InChI=1S/C10H18O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKey
SCOSFCLSJUKLDZ-UHFFFAOYSA-N
Compound name
3,7-dimethyl-6-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

186.1256 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.13288 144.4
[M+Na]+ 209.11482 149.3
[M-H]- 185.11832 142.9
[M+NH4]+ 204.15942 163.3
[M+K]+ 225.08876 149.2
[M+H-H2O]+ 169.12286 139.7
[M+HCOO]- 231.12380 162.6
[M+CH3COO]- 245.13945 184.2
[M+Na-2H]- 207.10027 143.9
[M]+ 186.12505 145.7
[M]- 186.12615 145.7
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