CID 62817

2-ethyl-2,5-dimethylhexanoic acid

Structural Information

Molecular Formula
C10H20O2
SMILES
CCC(C)(CCC(C)C)C(=O)O
InChI
InChI=1S/C10H20O2/c1-5-10(4,9(11)12)7-6-8(2)3/h8H,5-7H2,1-4H3,(H,11,12)
InChIKey
PKJSRUTWBDIWAR-UHFFFAOYSA-N
Compound name
2-ethyl-2,5-dimethylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14591
Patents

172.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.15361 142.1
[M+Na]+ 195.13555 147.6
[M-H]- 171.13905 140.8
[M+NH4]+ 190.18015 162.0
[M+K]+ 211.10949 147.1
[M+H-H2O]+ 155.14359 138.0
[M+HCOO]- 217.14453 160.3
[M+CH3COO]- 231.16018 181.6
[M+Na-2H]- 193.12100 144.8
[M]+ 172.14578 143.4
[M]- 172.14688 143.4
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