CID 481748

Chembl40362

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CCOC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)N=C(S3)C
InChI
InChI=1S/C16H14N2O3S/c1-3-21-11-6-4-10(5-7-11)18-12-8-13(19)16-14(15(12)20)17-9(2)22-16/h4-8,18H,3H2,1-2H3
InChIKey
SHUIJWVREWGXKR-UHFFFAOYSA-N
Compound name
5-(4-ethoxyanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.0725 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.079776 170.1
[M+Na]+ 337.061718 180.3
[M-H]- 313.065224 177.4
[M+NH4]+ 332.106323 187.0
[M+K]+ 353.035658 175.3
[M+H-H2O]+ 297.069760 162.9
[M+HCOO]- 359.070701 188.6
[M+CH3COO]- 373.086351 207.6
[M+Na-2H]- 335.047166 171.3
[M]+ 314.07195142 175.2
[M]- 314.07304858 175.2
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.