CID 73829

3h-pyrazol-3-one, 4,4'-butylidenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-

Structural Information

Molecular Formula
C26H30N4O2
SMILES
CCCC(C1=C(N(N(C1=O)C2=CC=CC=C2)C)C)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C26H30N4O2/c1-6-13-22(23-18(2)27(4)29(25(23)31)20-14-9-7-10-15-20)24-19(3)28(5)30(26(24)32)21-16-11-8-12-17-21/h7-12,14-17,22H,6,13H2,1-5H3
InChIKey
HDWBDLKIQZBFBD-UHFFFAOYSA-N
Compound name
4-[1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

430.23688 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.24416 206.6
[M+Na]+ 453.22610 218.0
[M-H]- 429.22960 216.8
[M+NH4]+ 448.27070 215.2
[M+K]+ 469.20004 210.4
[M+H-H2O]+ 413.23414 195.4
[M+HCOO]- 475.23508 226.5
[M+CH3COO]- 489.25073 216.7
[M+Na-2H]- 451.21155 201.0
[M]+ 430.23633 213.5
[M]- 430.23743 213.5
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