CID 83760810

1501773-59-6

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(O2)Br
InChI
InChI=1S/C9H6BrNO3/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3
InChIKey
ASXLJXZNFRXXOE-UHFFFAOYSA-N
Compound name
methyl 2-bromo-1,3-benzoxazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

254.95311 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.96039 143.8
[M+Na]+ 277.94233 158.3
[M-H]- 253.94583 151.5
[M+NH4]+ 272.98693 165.2
[M+K]+ 293.91627 149.5
[M+H-H2O]+ 237.95037 144.2
[M+HCOO]- 299.95131 165.7
[M+CH3COO]- 313.96696 188.9
[M+Na-2H]- 275.92778 152.6
[M]+ 254.95256 167.8
[M]- 254.95366 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