CID 73829

1461-17-2

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

3
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 207.8
[M+Na]+ 453.22610 224.6
[M+NH4]+ 448.27070 213.0
[M+K]+ 469.20004 220.3
[M-H]- 429.22960 213.2
[M+Na-2H]- 451.21155 216.3
[M]+ 430.23633 211.8
[M]- 430.23743 211.8
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