CID 51835

Brn 0174061

Structural Information

Molecular Formula
C9H6BrNO3
SMILES
CC(=O)N1C2=C(C=CC(=C2)Br)OC1=O
InChI
InChI=1S/C9H6BrNO3/c1-5(12)11-7-4-6(10)2-3-8(7)14-9(11)13/h2-4H,1H3
InChIKey
MZBKBHNQNMXLGP-UHFFFAOYSA-N
Compound name
3-acetyl-5-bromo-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.95311 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.96039 142.2
[M+Na]+ 277.94233 157.8
[M-H]- 253.94583 150.2
[M+NH4]+ 272.98693 163.8
[M+K]+ 293.91627 148.4
[M+H-H2O]+ 237.95037 142.8
[M+HCOO]- 299.95131 164.2
[M+CH3COO]- 313.96696 189.3
[M+Na-2H]- 275.92778 150.4
[M]+ 254.95256 165.9
[M]- 254.95366 165.9
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

No patent data available for this compound.