CID 6869563

303107-01-9

Structural Information

Molecular Formula
C15H9BrCl2N4OS
SMILES
C1=CC(=C(C(=C1)Cl)/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Br)Cl
InChI
InChI=1S/C15H9BrCl2N4OS/c16-14-5-4-13(24-14)11-6-12(21-20-11)15(23)22-19-7-8-9(17)2-1-3-10(8)18/h1-7H,(H,20,21)(H,22,23)/b19-7+
InChIKey
CTSJNQYJKZFEJH-FBCYGCLPSA-N
Compound name
5-(5-bromothiophen-2-yl)-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.90576 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.91304 181.9
[M+Na]+ 464.89498 197.1
[M-H]- 440.89848 193.0
[M+NH4]+ 459.93958 198.3
[M+K]+ 480.86892 181.3
[M+H-H2O]+ 424.90302 180.9
[M+HCOO]- 486.90396 192.9
[M+CH3COO]- 500.91961 195.2
[M+Na-2H]- 462.88043 182.9
[M]+ 441.90521 205.9
[M]- 441.90631 205.9
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.