CID 33789418

3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CC(C)(C)C1=NOC(=N1)CCC(=O)O
InChI
InChI=1S/C9H14N2O3/c1-9(2,3)8-10-6(14-11-8)4-5-7(12)13/h4-5H2,1-3H3,(H,12,13)
InChIKey
VKXWNDWYGSUDQN-UHFFFAOYSA-N
Compound name
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.10045 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.107726 143.7
[M+Na]+ 221.089668 151.9
[M-H]- 197.093174 144.3
[M+NH4]+ 216.134273 160.4
[M+K]+ 237.063608 151.9
[M+H-H2O]+ 181.097710 137.5
[M+HCOO]- 243.098651 162.2
[M+CH3COO]- 257.114301 181.0
[M+Na-2H]- 219.075116 148.8
[M]+ 198.09990142 146.8
[M]- 198.10099858 146.8
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

No patent data available for this compound.