CID 6433852

Brn 0855586

Structural Information

Molecular Formula
C26H22N2O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)SC4=CC=CC=C4
InChI
InChI=1S/C26H22N2O2S/c1-19-24(26(30)28(27(19)2)21-9-5-3-6-10-21)17-18-25(29)20-13-15-23(16-14-20)31-22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+
InChIKey
ZUPIYKXCSQKIJK-ISLYRVAYSA-N
Compound name
1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenylsulfanylphenyl)prop-1-enyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1402 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.14748 203.7
[M+Na]+ 449.12942 220.7
[M+NH4]+ 444.17402 211.0
[M+K]+ 465.10336 210.6
[M-H]- 425.13292 211.1
[M+Na-2H]- 447.11487 214.4
[M]+ 426.13965 208.9
[M]- 426.14075 208.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.