CID 3008767

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

Structural Information

Molecular Formula
C23H18BrN5OS
SMILES
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)N=O
InChI
InChI=1S/C23H18BrN5OS/c1-15-7-9-16(10-8-15)19-13-20(29(25-19)27-30)18-14-28(17-5-3-2-4-6-17)26-23(18)21-11-12-22(24)31-21/h2-12,14,20H,13H2,1H3
InChIKey
REDBBZBNRBXVMM-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-nitroso-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.04153 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.04881 198.6
[M+Na]+ 514.03075 213.5
[M-H]- 490.03425 216.0
[M+NH4]+ 509.07535 211.8
[M+K]+ 530.00469 201.3
[M+H-H2O]+ 474.03879 197.0
[M+HCOO]- 536.03973 217.9
[M+CH3COO]- 550.05538 212.0
[M+Na-2H]- 512.01620 196.3
[M]+ 491.04098 222.8
[M]- 491.04208 222.8
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.