CID 119056826

Methyl 2,1-benzoxazole-5-carboxylate

Structural Information

Molecular Formula
C9H7NO3
SMILES
COC(=O)C1=CC2=CON=C2C=C1
InChI
InChI=1S/C9H7NO3/c1-12-9(11)6-2-3-8-7(4-6)5-13-10-8/h2-5H,1H3
InChIKey
UKPZHCYISGJXRP-UHFFFAOYSA-N
Compound name
methyl 2,1-benzoxazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.04259 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.049866 131.6
[M+Na]+ 200.031808 142.5
[M-H]- 176.035314 136.5
[M+NH4]+ 195.076413 152.3
[M+K]+ 216.005748 142.1
[M+H-H2O]+ 160.039850 125.7
[M+HCOO]- 222.040791 156.0
[M+CH3COO]- 236.056441 177.6
[M+Na-2H]- 198.017256 140.4
[M]+ 177.04204142 137.0
[M]- 177.04313858 137.0
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

No patent data available for this compound.