CID 14777931

3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H13NO3
SMILES
CC(C)(C)C1=NOC(C1)C(=O)O
InChI
InChI=1S/C8H13NO3/c1-8(2,3)6-4-5(7(10)11)12-9-6/h5H,4H2,1-3H3,(H,10,11)
InChIKey
IASVWRHPZYFHDU-UHFFFAOYSA-N
Compound name
3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.08954 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.096816 135.9
[M+Na]+ 194.078758 143.6
[M-H]- 170.082264 137.8
[M+NH4]+ 189.123363 155.0
[M+K]+ 210.052698 144.1
[M+H-H2O]+ 154.086800 131.0
[M+HCOO]- 216.087741 154.7
[M+CH3COO]- 230.103391 175.6
[M+Na-2H]- 192.064206 140.8
[M]+ 171.08899142 136.8
[M]- 171.09008858 136.8
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.