CID 3008763

[4,5'-bi-1h-pyrazole]-1'-carboxaldehyde, 3-(5-bromo-2-thienyl)-4',5'-dihydro-3'-(4-methylphenyl)-1-phenyl-

Structural Information

Molecular Formula
C24H19BrN4OS
SMILES
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)C=O
InChI
InChI=1S/C24H19BrN4OS/c1-16-7-9-17(10-8-16)20-13-21(29(15-30)26-20)19-14-28(18-5-3-2-4-6-18)27-24(19)22-11-12-23(25)31-22/h2-12,14-15,21H,13H2,1H3
InChIKey
XSUZEFNHJIUNEN-UHFFFAOYSA-N
Compound name
3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

490.0463 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.05358 200.8
[M+Na]+ 513.03552 215.9
[M-H]- 489.03902 217.0
[M+NH4]+ 508.08012 213.8
[M+K]+ 529.00946 203.1
[M+H-H2O]+ 473.04356 199.9
[M+HCOO]- 535.04450 217.6
[M+CH3COO]- 549.06015 213.7
[M+Na-2H]- 511.02097 196.6
[M]+ 490.04575 224.3
[M]- 490.04685 224.3
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.