CID 95300

2-ethyl-2-methylpentanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CCCC(C)(CC)C(=O)O
InChI
InChI=1S/C8H16O2/c1-4-6-8(3,5-2)7(9)10/h4-6H2,1-3H3,(H,9,10)
InChIKey
WUWPVNVBYOKSSZ-UHFFFAOYSA-N
Compound name
2-ethyl-2-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1586
Patents

144.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.122316 133.1
[M+Na]+ 167.104258 139.6
[M-H]- 143.107764 132.0
[M+NH4]+ 162.148863 154.2
[M+K]+ 183.078198 139.2
[M+H-H2O]+ 127.112300 129.3
[M+HCOO]- 189.113241 152.9
[M+CH3COO]- 203.128891 174.7
[M+Na-2H]- 165.089706 138.1
[M]+ 144.11449142 134.3
[M]- 144.11558858 134.3
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