CID 3008771

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

Structural Information

Molecular Formula
C23H17BrN4S
SMILES
CC1=CC=C(C=C1)C2=NNC(=C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5
InChI
InChI=1S/C23H17BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-14H,1H3,(H,25,26)
InChIKey
ZZWURSKNFPFQIH-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.03574 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.04302 192.1
[M+Na]+ 483.02496 207.6
[M-H]- 459.02846 207.3
[M+NH4]+ 478.06956 205.8
[M+K]+ 498.99890 194.0
[M+H-H2O]+ 443.03300 191.7
[M+HCOO]- 505.03394 209.0
[M+CH3COO]- 519.04959 205.4
[M+Na-2H]- 481.01041 189.6
[M]+ 460.03519 214.1
[M]- 460.03629 214.1
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.