CID 6484277

3-ethylisoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CCC1=NOC(=C1)C(=O)O
InChI
InChI=1S/C6H7NO3/c1-2-4-3-5(6(8)9)10-7-4/h3H,2H2,1H3,(H,8,9)
InChIKey
WHBIWWYTGXQXSD-UHFFFAOYSA-N
Compound name
3-ethyl-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

149
Patents

141.04259 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.04987 126.3
[M+Na]+ 164.03181 137.0
[M+NH4]+ 159.07641 133.2
[M+K]+ 180.00575 135.3
[M-H]- 140.03531 126.8
[M+Na-2H]- 162.01726 130.2
[M]+ 141.04204 127.6
[M]- 141.04314 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