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

250
Patents

200.17763 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 151.7
[M+Na]+ 223.16685 156.6
[M-H]- 199.17035 149.9
[M+NH4]+ 218.21145 170.6
[M+K]+ 239.14079 155.1
[M+H-H2O]+ 183.17489 147.1
[M+HCOO]- 245.17583 170.2
[M+CH3COO]- 259.19148 186.8
[M+Na-2H]- 221.15230 154.6
[M]+ 200.17708 154.5
[M]- 200.17818 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