CID 98008

3,7-dimethyloctanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CC(C)CCCC(C)CC(=O)O
InChI
InChI=1S/C10H20O2/c1-8(2)5-4-6-9(3)7-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKey
DGGBNSXAFVNQJU-UHFFFAOYSA-N
Compound name
3,7-dimethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

233
Patents

172.14633 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 143.4
[M+Na]+ 195.135548 148.3
[M-H]- 171.139054 141.9
[M+NH4]+ 190.180153 163.1
[M+K]+ 211.109488 147.8
[M+H-H2O]+ 155.143590 138.7
[M+HCOO]- 217.144531 162.1
[M+CH3COO]- 231.160181 182.2
[M+Na-2H]- 193.120996 144.1
[M]+ 172.14578142 144.6
[M]- 172.14687858 144.6
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