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]+ 255.960386 142.2
[M+Na]+ 277.942328 157.8
[M-H]- 253.945834 150.2
[M+NH4]+ 272.986933 163.8
[M+K]+ 293.916268 148.4
[M+H-H2O]+ 237.950370 142.8
[M+HCOO]- 299.951311 164.2
[M+CH3COO]- 313.966961 189.3
[M+Na-2H]- 275.927776 150.4
[M]+ 254.95256142 165.9
[M]- 254.95365858 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.