CID 3008766

[4,5'-bi-1h-pyrazole]-1'-carbothioamide, 3-(5-bromo-2-thienyl)-4',5'-dihydro-3'-(4-methylphenyl)-n,1-diphenyl-

Structural Information

Molecular Formula
C30H24BrN5S2
SMILES
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)C(=S)NC6=CC=CC=C6
InChI
InChI=1S/C30H24BrN5S2/c1-20-12-14-21(15-13-20)25-18-26(36(33-25)30(37)32-22-8-4-2-5-9-22)24-19-35(23-10-6-3-7-11-23)34-29(24)27-16-17-28(31)38-27/h2-17,19,26H,18H2,1H3,(H,32,37)
InChIKey
FWWZDJTULJTIPM-UHFFFAOYSA-N
Compound name
3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

597.0657 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.07298 215.0
[M+Na]+ 620.05492 229.1
[M-H]- 596.05842 233.4
[M+NH4]+ 615.09952 224.4
[M+K]+ 636.02886 215.0
[M+H-H2O]+ 580.06296 215.4
[M+HCOO]- 642.06390 227.1
[M+CH3COO]- 656.07955 226.1
[M+Na-2H]- 618.04037 210.7
[M]+ 597.06515 236.7
[M]- 597.06625 236.7
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.