CID 36646

2-ethyl-2-methylhexanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCCC(C)(CC)C(=O)O
InChI
InChI=1S/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKey
LYIMSMCQBKXQDK-UHFFFAOYSA-N
Compound name
2-ethyl-2-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

850
Patents

158.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.8
[M+Na]+ 181.11990 143.9
[M-H]- 157.12340 136.5
[M+NH4]+ 176.16450 158.3
[M+K]+ 197.09384 143.2
[M+H-H2O]+ 141.12794 133.8
[M+HCOO]- 203.12888 157.3
[M+CH3COO]- 217.14453 177.7
[M+Na-2H]- 179.10535 142.2
[M]+ 158.13013 139.4
[M]- 158.13123 139.4
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