CID 5274762

Chembl361335

Structural Information

Molecular Formula
C15H10ClNO3SSe
SMILES
CC1=NC2=C([Se]1)C(=O)C(=C(C2=O)OC)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H10ClNO3SSe/c1-7-17-10-11(18)13(20-2)14(12(19)15(10)22-7)21-9-5-3-8(16)4-6-9/h3-6H,1-2H3
InChIKey
ZBTPILMRUAUHDP-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)sulfanyl-5-methoxy-2-methyl-1,3-benzoselenazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.92352 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.93080 184.9
[M+Na]+ 421.91274 197.1
[M-H]- 397.91624 192.2
[M+NH4]+ 416.95734 202.0
[M+K]+ 437.88668 190.5
[M+H-H2O]+ 381.92078 178.4
[M+HCOO]- 443.92172 197.1
[M+CH3COO]- 457.93737 209.6
[M+Na-2H]- 419.89819 183.0
[M]+ 398.92297 193.1
[M]- 398.92407 193.1
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.