CID 3008773

4,5'-bi-1h-pyrazole, 3-(5-bromo-2-thienyl)-1',3'-bis(4-methylphenyl)-1-phenyl-

Structural Information

Molecular Formula
C30H23BrN4S
SMILES
CC1=CC=C(C=C1)C2=NN(C(=C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)C6=CC=C(C=C6)C
InChI
InChI=1S/C30H23BrN4S/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)36-28/h3-19H,1-2H3
InChIKey
RVUVMAREUQYHPY-UHFFFAOYSA-N
Compound name
4-[2,5-bis(4-methylphenyl)pyrazol-3-yl]-3-(5-bromothiophen-2-yl)-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.0827 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.08998 218.1
[M+Na]+ 573.07192 233.1
[M-H]- 549.07542 237.1
[M+NH4]+ 568.11652 228.6
[M+K]+ 589.04586 219.5
[M+H-H2O]+ 533.07996 216.7
[M+HCOO]- 595.08090 234.8
[M+CH3COO]- 609.09655 230.1
[M+Na-2H]- 571.05737 212.8
[M]+ 550.08215 241.5
[M]- 550.08325 241.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.