CID 49757518

Methyl 5-bromo-1,3-benzoxazole-7-carboxylate

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
COC(=O)C1=C2C(=CC(=C1)Br)N=CO2
InChI
InChI=1S/C9H6BrNO3/c1-13-9(12)6-2-5(10)3-7-8(6)14-4-11-7/h2-4H,1H3
InChIKey
DGDQPSFSPDVBEL-UHFFFAOYSA-N
Compound name
methyl 5-bromo-1,3-benzoxazole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

254.95311 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.960386 143.8
[M+Na]+ 277.942328 158.3
[M-H]- 253.945834 151.5
[M+NH4]+ 272.986933 165.2
[M+K]+ 293.916268 149.5
[M+H-H2O]+ 237.950370 144.2
[M+HCOO]- 299.951311 165.7
[M+CH3COO]- 313.966961 188.9
[M+Na-2H]- 275.927776 152.6
[M]+ 254.95256142 167.8
[M]- 254.95365858 167.8
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