CID 12007183

3-ethyl-4,5-dihydroisoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H9NO3
SMILES
CCC1=NOC(C1)C(=O)O
InChI
InChI=1S/C6H9NO3/c1-2-4-3-5(6(8)9)10-7-4/h5H,2-3H2,1H3,(H,8,9)
InChIKey
SSLVFWYSBQXENA-UHFFFAOYSA-N
Compound name
3-ethyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

2
Patents

143.05824 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.06552 127.0
[M+Na]+ 166.04746 135.0
[M-H]- 142.05096 128.7
[M+NH4]+ 161.09206 147.0
[M+K]+ 182.02140 135.6
[M+H-H2O]+ 126.05550 121.6
[M+HCOO]- 188.05644 147.9
[M+CH3COO]- 202.07209 169.8
[M+Na-2H]- 164.03291 132.0
[M]+ 143.05769 127.6
[M]- 143.05879 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe