CID 5326813

Das869

Structural Information

Molecular Formula
C23H26N2O5S
SMILES
CC1=C(C=CC(=C1C2=CC=C(C=C2)OC)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C(C)(C)C
InChI
InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,24H,1-6H3
InChIKey
OTAFXLUVGUBEOU-UHFFFAOYSA-N
Compound name
2-tert-butyl-4-[3-(4-methoxyphenyl)-2-methyl-4-methylsulfonylbenzoyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

442.15625 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16353 205.6
[M+Na]+ 465.14547 214.8
[M-H]- 441.14897 213.1
[M+NH4]+ 460.19007 214.3
[M+K]+ 481.11941 209.6
[M+H-H2O]+ 425.15351 197.8
[M+HCOO]- 487.15445 217.4
[M+CH3COO]- 501.17010 226.9
[M+Na-2H]- 463.13092 203.7
[M]+ 442.15570 212.4
[M]- 442.15680 212.4
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

patents stripe