CID 164536

2-ethyl-4-methylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

6
References

759
Patents

144.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 134.0
[M+Na]+ 167.104258 139.7
[M-H]- 143.107764 132.8
[M+NH4]+ 162.148863 154.8
[M+K]+ 183.078198 139.7
[M+H-H2O]+ 127.112300 129.7
[M+HCOO]- 189.113241 153.4
[M+CH3COO]- 203.128891 176.2
[M+Na-2H]- 165.089706 135.8
[M]+ 144.11449142 134.4
[M]- 144.11558858 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