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]+ 315.07978 170.1
[M+Na]+ 337.06172 180.3
[M-H]- 313.06522 177.4
[M+NH4]+ 332.10632 187.0
[M+K]+ 353.03566 175.3
[M+H-H2O]+ 297.06976 162.9
[M+HCOO]- 359.07070 188.6
[M+CH3COO]- 373.08635 207.6
[M+Na-2H]- 335.04717 171.3
[M]+ 314.07195 175.2
[M]- 314.07305 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.