CID 30020

2-ethylpentanoic acid

Structural Information

Molecular Formula
C7H14O2
SMILES
CCCC(CC)C(=O)O
InChI
InChI=1S/C7H14O2/c1-3-5-6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKey
BAZMYXGARXYAEQ-UHFFFAOYSA-N
Compound name
2-ethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

6865
Patents

130.09938 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.106656 129.3
[M+Na]+ 153.088598 135.6
[M-H]- 129.092104 128.2
[M+NH4]+ 148.133203 150.8
[M+K]+ 169.062538 135.5
[M+H-H2O]+ 113.096640 125.1
[M+HCOO]- 175.097581 150.0
[M+CH3COO]- 189.113231 172.2
[M+Na-2H]- 151.074046 132.9
[M]+ 130.09883142 130.0
[M]- 130.09992858 130.0
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