CID 12418127

2,3,4,4-tetramethylpentanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CC(C(C)C(C)(C)C)C(=O)O
InChI
InChI=1S/C9H18O2/c1-6(8(10)11)7(2)9(3,4)5/h6-7H,1-5H3,(H,10,11)
InChIKey
IWQGPFOFKOXBRP-UHFFFAOYSA-N
Compound name
2,3,4,4-tetramethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

158.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 136.8
[M+Na]+ 181.119898 142.6
[M-H]- 157.123404 135.9
[M+NH4]+ 176.164503 157.3
[M+K]+ 197.093838 142.9
[M+H-H2O]+ 141.127940 133.1
[M+HCOO]- 203.128881 154.4
[M+CH3COO]- 217.144531 178.8
[M+Na-2H]- 179.105346 138.9
[M]+ 158.13013142 137.1
[M]- 158.13122858 137.1
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

patents stripe