CID 13195444

(2s)-3-(tert-butoxy)-2-methylpropanoic acid

Structural Information

Molecular Formula
C8H16O3
SMILES
C[C@@H](COC(C)(C)C)C(=O)O
InChI
InChI=1S/C8H16O3/c1-6(7(9)10)5-11-8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1
InChIKey
XHZIKBNQFMZFGN-LURJTMIESA-N
Compound name
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

160.10994 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.117216 135.9
[M+Na]+ 183.099158 142.2
[M-H]- 159.102664 134.9
[M+NH4]+ 178.143763 156.3
[M+K]+ 199.073098 142.8
[M+H-H2O]+ 143.107200 132.0
[M+HCOO]- 205.108141 155.0
[M+CH3COO]- 219.123791 176.9
[M+Na-2H]- 181.084606 139.7
[M]+ 160.10939142 137.9
[M]- 160.11048858 137.9
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