CID 70492

Methyl 3-methylisoxazole-5-carboxylate

Structural Information

Molecular Formula
C6H7NO3
SMILES
CC1=NOC(=C1)C(=O)OC
InChI
InChI=1S/C6H7NO3/c1-4-3-5(10-7-4)6(8)9-2/h3H,1-2H3
InChIKey
MBRNUSBFRMCWIZ-UHFFFAOYSA-N
Compound name
methyl 3-methyl-1,2-oxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
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 124.2
[M+Na]+ 164.031808 133.8
[M-H]- 140.035314 127.8
[M+NH4]+ 159.076413 145.2
[M+K]+ 180.005748 135.2
[M+H-H2O]+ 124.039850 118.7
[M+HCOO]- 186.040791 148.2
[M+CH3COO]- 200.056441 171.4
[M+Na-2H]- 162.017256 130.8
[M]+ 141.04204142 128.1
[M]- 141.04313858 128.1
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