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]+ 178.04987 131.6
[M+Na]+ 200.03181 142.5
[M-H]- 176.03531 136.5
[M+NH4]+ 195.07641 152.3
[M+K]+ 216.00575 142.1
[M+H-H2O]+ 160.03985 125.7
[M+HCOO]- 222.04079 156.0
[M+CH3COO]- 236.05644 177.6
[M+Na-2H]- 198.01726 140.4
[M]+ 177.04204 137.0
[M]- 177.04314 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.