CID 6479583

(e)-3-[3-(5-bromo-2-thienyl)-1-phenyl-pyrazol-4-yl]-1-(p-tolyl)prop-2-en-1-one

Structural Information

Molecular Formula
C23H17BrN2OS
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CN(N=C2C3=CC=C(S3)Br)C4=CC=CC=C4
InChI
InChI=1S/C23H17BrN2OS/c1-16-7-9-17(10-8-16)20(27)12-11-18-15-26(19-5-3-2-4-6-19)25-23(18)21-13-14-22(24)28-21/h2-15H,1H3/b12-11+
InChIKey
RGJIQGLNVDXSAC-VAWYXSNFSA-N
Compound name
(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.0245 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.03178 194.3
[M+Na]+ 471.01372 208.2
[M-H]- 447.01722 208.8
[M+NH4]+ 466.05832 209.5
[M+K]+ 486.98766 194.3
[M+H-H2O]+ 431.02176 193.3
[M+HCOO]- 493.02270 212.0
[M+CH3COO]- 507.03835 207.6
[M+Na-2H]- 468.99917 192.8
[M]+ 448.02395 217.4
[M]- 448.02505 217.4
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.