CID 91342

2-ethyloctanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CCCCCCC(CC)C(=O)O
InChI
InChI=1S/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKey
DMUXSGAKEXSNGN-UHFFFAOYSA-N
Compound name
2-ethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

32
References

12218
Patents

172.14633 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.153606 143.4
[M+Na]+ 195.135548 148.4
[M-H]- 171.139054 141.7
[M+NH4]+ 190.180153 163.1
[M+K]+ 211.109488 147.5
[M+H-H2O]+ 155.143590 138.5
[M+HCOO]- 217.144531 163.1
[M+CH3COO]- 231.160181 181.3
[M+Na-2H]- 193.120996 145.3
[M]+ 172.14578142 145.2
[M]- 172.14687858 145.2
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