CID 19689074

3-ethyl-2-methylpentanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CCC(CC)C(C)C(=O)O
InChI
InChI=1S/C8H16O2/c1-4-7(5-2)6(3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
InChIKey
APZRHSSXERCEFU-UHFFFAOYSA-N
Compound name
3-ethyl-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

284
Patents

144.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 134.0
[M+Na]+ 167.10426 139.7
[M-H]- 143.10776 132.8
[M+NH4]+ 162.14886 154.8
[M+K]+ 183.07820 139.7
[M+H-H2O]+ 127.11230 129.7
[M+HCOO]- 189.11324 153.4
[M+CH3COO]- 203.12889 176.2
[M+Na-2H]- 165.08971 135.8
[M]+ 144.11449 134.4
[M]- 144.11559 134.4
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