CID 13446023

102689-16-7

Structural Information

Molecular Formula
C23H26N2O2
SMILES
CC1(CC(CCO1)N2C(=O)C(C(=N2)C3=CC=CC=C3)CC4=CC=CC=C4)C
InChI
InChI=1S/C23H26N2O2/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
YMLCADNMFATKNS-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,2-dimethyloxan-4-yl)-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.19943 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.206706 189.5
[M+Na]+ 385.188648 195.6
[M-H]- 361.192154 199.6
[M+NH4]+ 380.233253 201.0
[M+K]+ 401.162588 190.8
[M+H-H2O]+ 345.196690 178.2
[M+HCOO]- 407.197631 205.4
[M+CH3COO]- 421.213281 198.9
[M+Na-2H]- 383.174096 188.9
[M]+ 362.19888142 186.9
[M]- 362.19997858 186.9
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.