CID 135412202

302950-64-7

Structural Information

Molecular Formula
C17H14BrN3O3S2
SMILES
COC1=C(C(=CC(=C1)/C=N/NC(=O)CSC2=NC3=CC=CC=C3S2)Br)O
InChI
InChI=1S/C17H14BrN3O3S2/c1-24-13-7-10(6-11(18)16(13)23)8-19-21-15(22)9-25-17-20-12-4-2-3-5-14(12)26-17/h2-8,23H,9H2,1H3,(H,21,22)/b19-8+
InChIKey
WZVSSPOBZAAAJQ-UFWORHAWSA-N
Compound name
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.966 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.97328 173.0
[M+Na]+ 473.95522 175.6
[M+NH4]+ 468.99982 176.9
[M+K]+ 489.92916 174.0
[M-H]- 449.95872 175.4
[M+Na-2H]- 471.94067 176.9
[M]+ 450.96545 173.6
[M]- 450.96655 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.