CID 7018552

4,5-dimethyl-isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC1=C(ON=C1C(=O)O)C
InChI
InChI=1S/C6H7NO3/c1-3-4(2)10-7-5(3)6(8)9/h1-2H3,(H,8,9)
InChIKey
KLPASEZGNSBTBD-UHFFFAOYSA-N
Compound name
4,5-dimethyl-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

141.04259 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.049866 124.4
[M+Na]+ 164.031808 134.4
[M-H]- 140.035314 126.9
[M+NH4]+ 159.076413 144.9
[M+K]+ 180.005748 134.7
[M+H-H2O]+ 124.039850 119.3
[M+HCOO]- 186.040791 146.8
[M+CH3COO]- 200.056441 170.6
[M+Na-2H]- 162.017256 129.7
[M]+ 141.04204142 126.9
[M]- 141.04313858 126.9
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