CID 26853

5-bromo-2-benzoxazolinone

Structural Information

Molecular Formula
C7H4BrNO2
SMILES
C1=CC2=C(C=C1Br)NC(=O)O2
InChI
InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
InChIKey
DMHTZWJRUUOALC-UHFFFAOYSA-N
Compound name
5-bromo-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

392
Patents

212.94254 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.94982 132.1
[M+Na]+ 235.93176 147.4
[M-H]- 211.93526 138.6
[M+NH4]+ 230.97636 154.6
[M+K]+ 251.90570 137.1
[M+H-H2O]+ 195.93980 133.1
[M+HCOO]- 257.94074 154.0
[M+CH3COO]- 271.95639 149.1
[M+Na-2H]- 233.91721 142.6
[M]+ 212.94199 153.1
[M]- 212.94309 153.1
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

patents stripe