CID 5274752

Chembl3706792

Structural Information

Molecular Formula
C14H9ClN2O2Se
SMILES
CC1=NC2=C([Se]1)C(=O)C=C(C2=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C14H9ClN2O2Se/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
MZDUEYWBGQPTMW-UHFFFAOYSA-N
Compound name
5-(4-chloroanilino)-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.95178 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.95906 174.7
[M+Na]+ 374.94100 185.6
[M-H]- 350.94450 181.4
[M+NH4]+ 369.98560 192.4
[M+K]+ 390.91494 178.9
[M+H-H2O]+ 334.94904 167.1
[M+HCOO]- 396.94998 193.0
[M+CH3COO]- 410.96563 186.8
[M+Na-2H]- 372.92645 176.8
[M]+ 351.95123 177.7
[M]- 351.95233 177.7
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.