CID 13446024

102689-18-9

Structural Information

Molecular Formula
C23H26N2OS
SMILES
CC1(CC(CCS1)N2C(=O)C(C(=N2)C3=CC=CC=C3)CC4=CC=CC=C4)C
InChI
InChI=1S/C23H26N2OS/c1-23(2)16-19(13-14-27-23)25-22(26)20(15-17-9-5-3-6-10-17)21(24-25)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChIKey
OCLUTEANPSAGSO-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.17657 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.18385 191.0
[M+Na]+ 401.16579 205.6
[M+NH4]+ 396.21039 201.3
[M+K]+ 417.13973 194.1
[M-H]- 377.16929 198.7
[M+Na-2H]- 399.15124 201.9
[M]+ 378.17602 196.1
[M]- 378.17712 196.1
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.