CID 81560941

3-bromo-5-(morpholine-3-amido)benzoic acid hydrochloride

Structural Information

Molecular Formula
C12H13BrN2O4
SMILES
C1COCC(N1)C(=O)NC2=CC(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C12H13BrN2O4/c13-8-3-7(12(17)18)4-9(5-8)15-11(16)10-6-19-2-1-14-10/h3-5,10,14H,1-2,6H2,(H,15,16)(H,17,18)
InChIKey
CRPIRIISGSSHSD-UHFFFAOYSA-N
Compound name
3-bromo-5-(morpholine-3-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.00586 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.01314 165.2
[M+Na]+ 350.99508 171.9
[M-H]- 326.99858 170.1
[M+NH4]+ 346.03968 177.9
[M+K]+ 366.96902 161.4
[M+H-H2O]+ 311.00312 162.9
[M+HCOO]- 373.00406 178.5
[M+CH3COO]- 387.01971 199.7
[M+Na-2H]- 348.98053 168.6
[M]+ 328.00531 178.6
[M]- 328.00641 178.6
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.