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]+ 145.122316 133.7
[M+Na]+ 167.104258 139.1
[M-H]- 143.107764 132.6
[M+NH4]+ 162.148863 154.4
[M+K]+ 183.078198 139.7
[M+H-H2O]+ 127.112300 129.5
[M+HCOO]- 189.113241 152.1
[M+CH3COO]- 203.128891 177.2
[M+Na-2H]- 165.089706 134.2
[M]+ 144.11449142 133.4
[M]- 144.11558858 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

literature stripe

Patent stripe

patents stripe