CID 473036

6-(3-bromobenzoyl)-3h-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C14H8BrNO3
SMILES
C1=CC(=CC(=C1)Br)C(=O)C2=CC3=C(C=C2)NC(=O)O3
InChI
InChI=1S/C14H8BrNO3/c15-10-3-1-2-8(6-10)13(17)9-4-5-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChIKey
JGQHGQJWAYSNLU-UHFFFAOYSA-N
Compound name
6-(3-bromobenzoyl)-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.96875 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97603 161.5
[M+Na]+ 339.95797 175.2
[M-H]- 315.96147 170.8
[M+NH4]+ 335.00257 179.3
[M+K]+ 355.93191 164.2
[M+H-H2O]+ 299.96601 161.1
[M+HCOO]- 361.96695 181.6
[M+CH3COO]- 375.98260 176.3
[M+Na-2H]- 337.94342 168.3
[M]+ 316.96820 182.7
[M]- 316.96930 182.7
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.