CID 1545662

68711-05-7

Structural Information

Molecular Formula
C17H9BrN4O3S2
SMILES
C1=CC2=NC(=O)C(=C2C=C1Br)C3=C(N(C(=S)S3)NC(=O)C4=CC=NC=C4)O
InChI
InChI=1S/C17H9BrN4O3S2/c18-9-1-2-11-10(7-9)12(15(24)20-11)13-16(25)22(17(26)27-13)21-14(23)8-3-5-19-6-4-8/h1-7,25H,(H,21,23)
InChIKey
MJDXVBFIXWYLLQ-UHFFFAOYSA-N
Compound name
N-[5-(5-bromo-2-oxoindol-3-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.92996 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.93724 179.3
[M+Na]+ 482.91918 183.7
[M+NH4]+ 477.96378 182.5
[M+K]+ 498.89312 183.9
[M-H]- 458.92268 181.5
[M+Na-2H]- 480.90463 183.1
[M]+ 459.92941 180.1
[M]- 459.93051 180.1
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.