CID 165482524

3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid

Structural Information

Molecular Formula
C11H10BrNO4
SMILES
C1COCC(=O)N1C2=CC(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C11H10BrNO4/c12-8-3-7(11(15)16)4-9(5-8)13-1-2-17-6-10(13)14/h3-5H,1-2,6H2,(H,15,16)
InChIKey
JMPXWWRGZFPHQV-UHFFFAOYSA-N
Compound name
3-bromo-5-(3-oxomorpholin-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.9793 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.986576 155.6
[M+Na]+ 321.968518 165.4
[M-H]- 297.972024 162.6
[M+NH4]+ 317.013123 171.0
[M+K]+ 337.942458 155.8
[M+H-H2O]+ 281.976560 154.4
[M+HCOO]- 343.977501 170.8
[M+CH3COO]- 357.993151 195.0
[M+Na-2H]- 319.953966 160.3
[M]+ 298.97875142 172.3
[M]- 298.97984858 172.3
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.