CID 21684168

3-(tert-butoxy)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C9H18O3
SMILES
CC(C)(C)OCC(C)(C)C(=O)O
InChI
InChI=1S/C9H18O3/c1-8(2,3)12-6-9(4,5)7(10)11/h6H2,1-5H3,(H,10,11)
InChIKey
UXJMDFRNKLZRPZ-UHFFFAOYSA-N
Compound name
2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

174.1256 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.132876 139.5
[M+Na]+ 197.114818 146.1
[M-H]- 173.118324 138.6
[M+NH4]+ 192.159423 159.5
[M+K]+ 213.088758 146.4
[M+H-H2O]+ 157.122860 136.1
[M+HCOO]- 219.123801 157.7
[M+CH3COO]- 233.139451 179.5
[M+Na-2H]- 195.100266 145.0
[M]+ 174.12505142 142.0
[M]- 174.12614858 142.0
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