CID 192654

Carboxyebselen

Structural Information

Molecular Formula
C14H9NO3Se
SMILES
C1=CC=C2C(=C1)C(=O)N([Se]2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H9NO3Se/c16-13-11-3-1-2-4-12(11)19-15(13)10-7-5-9(6-8-10)14(17)18/h1-8H,(H,17,18)
InChIKey
FOEPTYDLLXMPLJ-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,2-benzoselenazol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

318.97476 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.98204 165.0
[M+Na]+ 341.96398 175.3
[M-H]- 317.96748 170.8
[M+NH4]+ 337.00858 182.2
[M+K]+ 357.93792 170.2
[M+H-H2O]+ 301.97202 157.1
[M+HCOO]- 363.97296 187.5
[M+CH3COO]- 377.98861 177.5
[M+Na-2H]- 339.94943 168.9
[M]+ 318.97421 167.5
[M]- 318.97531 167.5
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