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 192.1
[M+Na]+ 401.16579 198.8
[M-H]- 377.16929 201.7
[M+NH4]+ 396.21039 205.2
[M+K]+ 417.13973 192.0
[M+H-H2O]+ 361.17383 181.9
[M+HCOO]- 423.17477 204.4
[M+CH3COO]- 437.19042 201.1
[M+Na-2H]- 399.15124 189.0
[M]+ 378.17602 190.2
[M]- 378.17712 190.2
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.