CID 54173588

2-(tert-butyl carboxy)butanoic acid

Structural Information

Molecular Formula
C9H16O4
SMILES
CCC(C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C9H16O4/c1-5-6(7(10)11)8(12)13-9(2,3)4/h6H,5H2,1-4H3,(H,10,11)
InChIKey
OWRZGPZTYSOEPX-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

188.10486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.112136 141.3
[M+Na]+ 211.094078 147.3
[M-H]- 187.097584 140.3
[M+NH4]+ 206.138683 160.4
[M+K]+ 227.068018 148.0
[M+H-H2O]+ 171.102120 137.2
[M+HCOO]- 233.103061 159.6
[M+CH3COO]- 247.118711 181.3
[M+Na-2H]- 209.079526 143.6
[M]+ 188.10431142 143.7
[M]- 188.10540858 143.7
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