CID 3008772

3-(5-bromo-2-thienyl)-1-phenyl-4-[2-phenyl-5-(p-tolyl)pyrazol-3-yl]pyrazole

Structural Information

Molecular Formula
C29H21BrN4S
SMILES
CC1=CC=C(C=C1)C2=NN(C(=C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H21BrN4S/c1-20-12-14-21(15-13-20)25-18-26(34(31-25)23-10-6-3-7-11-23)24-19-33(22-8-4-2-5-9-22)32-29(24)27-16-17-28(30)35-27/h2-19H,1H3
InChIKey
IMVPUVNYLFNQMG-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.067 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.07428 213.4
[M+Na]+ 559.05622 228.2
[M-H]- 535.05972 232.1
[M+NH4]+ 554.10082 224.2
[M+K]+ 575.03016 214.7
[M+H-H2O]+ 519.06426 212.0
[M+HCOO]- 581.06520 230.5
[M+CH3COO]- 595.08085 225.5
[M+Na-2H]- 557.04167 209.2
[M]+ 536.06645 236.1
[M]- 536.06755 236.1
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.