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]+ 299.98658 155.6
[M+Na]+ 321.96852 165.4
[M-H]- 297.97202 162.6
[M+NH4]+ 317.01312 171.0
[M+K]+ 337.94246 155.8
[M+H-H2O]+ 281.97656 154.4
[M+HCOO]- 343.97750 170.8
[M+CH3COO]- 357.99315 195.0
[M+Na-2H]- 319.95397 160.3
[M]+ 298.97875 172.3
[M]- 298.97985 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.