CID 96832

32118-53-9

Structural Information

Molecular Formula
C8H16O2
SMILES
CC(C)C(C(C)C)C(=O)O
InChI
InChI=1S/C8H16O2/c1-5(2)7(6(3)4)8(9)10/h5-7H,1-4H3,(H,9,10)
InChIKey
GSZKHLKKYPBXKM-UHFFFAOYSA-N
Compound name
3-methyl-2-propan-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

382
Patents

144.11504 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 133.7
[M+Na]+ 167.10426 139.1
[M-H]- 143.10776 132.6
[M+NH4]+ 162.14886 154.4
[M+K]+ 183.07820 139.7
[M+H-H2O]+ 127.11230 129.5
[M+HCOO]- 189.11324 152.1
[M+CH3COO]- 203.12889 177.2
[M+Na-2H]- 165.08971 134.2
[M]+ 144.11449 133.4
[M]- 144.11559 133.4
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

No patent data available for this compound.