CID 5274753

Chembl3706793

Structural Information

Molecular Formula
C14H9BrN2O2Se
SMILES
CC1=NC2=C([Se]1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)Br
InChI
InChI=1S/C14H9BrN2O2Se/c1-7-16-12-13(19)10(6-11(18)14(12)20-7)17-9-4-2-8(15)3-5-9/h2-6,17H,1H3
InChIKey
AUQPDDBSZNZZCZ-UHFFFAOYSA-N
Compound name
5-(4-bromoanilino)-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.90125 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.90853 178.2
[M+Na]+ 418.89047 190.6
[M-H]- 394.89397 187.2
[M+NH4]+ 413.93507 196.8
[M+K]+ 434.86441 177.8
[M+H-H2O]+ 378.89851 176.2
[M+HCOO]- 440.89945 198.5
[M+CH3COO]- 454.91510 209.6
[M+Na-2H]- 416.87592 181.6
[M]+ 395.90070 197.4
[M]- 395.90180 197.4
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

No patent data available for this compound.