CID 3057629

74101-27-2

Structural Information

Molecular Formula
C25H17BrN4OS
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)N3C(=CC(=N3)C4=CC=C(C=C4)Br)NC(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H17BrN4OS/c26-20-13-11-18(12-14-20)21-15-23(28-24(31)19-9-5-2-6-10-19)30(29-21)25-27-22(16-32-25)17-7-3-1-4-8-17/h1-16H,(H,28,31)
InChIKey
ISSFLJNHGWXFIU-UHFFFAOYSA-N
Compound name
N-[5-(4-bromophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.03064 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.03792 201.7
[M+Na]+ 523.01986 214.1
[M-H]- 499.02336 217.6
[M+NH4]+ 518.06446 212.5
[M+K]+ 538.99380 200.3
[M+H-H2O]+ 483.02790 199.3
[M+HCOO]- 545.02884 219.2
[M+CH3COO]- 559.04449 213.5
[M+Na-2H]- 521.00531 202.4
[M]+ 500.03009 223.1
[M]- 500.03119 223.1
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.