CID 85709

Nonanoic acid, 2-ethyl-

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCCCC(CC)C(=O)O
InChI
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10(4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKey
YRCGAHTZOXPQPR-UHFFFAOYSA-N
Compound name
2-ethylnonanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2645
Patents

186.16199 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 148.0
[M+Na]+ 209.151208 152.6
[M-H]- 185.154714 146.2
[M+NH4]+ 204.195813 167.2
[M+K]+ 225.125148 151.4
[M+H-H2O]+ 169.159250 143.0
[M+HCOO]- 231.160191 167.4
[M+CH3COO]- 245.175841 184.3
[M+Na-2H]- 207.136656 149.4
[M]+ 186.16144142 150.2
[M]- 186.16253858 150.2
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