CID 3041940

2-ethyl-3-propylhexanoic acid

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCC(CCC)C(CC)C(=O)O
InChI
InChI=1S/C11H22O2/c1-4-7-9(8-5-2)10(6-3)11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)
InChIKey
UKUJQFOALOORDE-UHFFFAOYSA-N
Compound name
2-ethyl-3-propylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

186.16199 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.169266 148.1
[M+Na]+ 209.151208 152.5
[M-H]- 185.154714 146.4
[M+NH4]+ 204.195813 167.3
[M+K]+ 225.125148 151.8
[M+H-H2O]+ 169.159250 143.2
[M+HCOO]- 231.160191 166.5
[M+CH3COO]- 245.175841 185.2
[M+Na-2H]- 207.136656 148.2
[M]+ 186.16144142 149.7
[M]- 186.16253858 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe