CID 19757269

2,2-diethyloctanoic acid

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC(CC)(CC)C(=O)O
InChI
InChI=1S/C12H24O2/c1-4-7-8-9-10-12(5-2,6-3)11(13)14/h4-10H2,1-3H3,(H,13,14)
InChIKey
GCXPWMYZEFIFNC-UHFFFAOYSA-N
Compound name
2,2-diethyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

212
Patents

200.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 151.7
[M+Na]+ 223.166848 156.6
[M-H]- 199.170354 149.9
[M+NH4]+ 218.211453 170.6
[M+K]+ 239.140788 155.1
[M+H-H2O]+ 183.174890 147.1
[M+HCOO]- 245.175831 170.2
[M+CH3COO]- 259.191481 186.8
[M+Na-2H]- 221.152296 154.6
[M]+ 200.17708142 154.5
[M]- 200.17817858 154.5
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