CID 481751

Chembl41871

Structural Information

Molecular Formula
C20H22N2O2S
SMILES
CCCCCCC1=CC=C(C=C1)NC2=CC(=O)C3=C(C2=O)N=C(S3)C
InChI
InChI=1S/C20H22N2O2S/c1-3-4-5-6-7-14-8-10-15(11-9-14)22-16-12-17(23)20-18(19(16)24)21-13(2)25-20/h8-12,22H,3-7H2,1-2H3
InChIKey
ARRKHPLTYBBUBK-UHFFFAOYSA-N
Compound name
5-(4-hexylanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.1402 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14748 184.5
[M+Na]+ 377.12942 193.1
[M-H]- 353.13292 191.0
[M+NH4]+ 372.17402 199.8
[M+K]+ 393.10336 186.6
[M+H-H2O]+ 337.13746 176.7
[M+HCOO]- 399.13840 201.4
[M+CH3COO]- 413.15405 217.2
[M+Na-2H]- 375.11487 183.5
[M]+ 354.13965 189.5
[M]- 354.14075 189.5
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.