CID 57846589

2-ethyl-3,4-dimethylpentanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CCC(C(C)C(C)C)C(=O)O
InChI
InChI=1S/C9H18O2/c1-5-8(9(10)11)7(4)6(2)3/h6-8H,5H2,1-4H3,(H,10,11)
InChIKey
LGUMEXXIFXLLLJ-UHFFFAOYSA-N
Compound name
2-ethyl-3,4-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

158.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 138.5
[M+Na]+ 181.119898 143.5
[M-H]- 157.123404 137.2
[M+NH4]+ 176.164503 158.6
[M+K]+ 197.093838 143.8
[M+H-H2O]+ 141.127940 134.0
[M+HCOO]- 203.128881 156.5
[M+CH3COO]- 217.144531 180.2
[M+Na-2H]- 179.105346 138.4
[M]+ 158.13013142 138.6
[M]- 158.13122858 138.6
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