CID 2829402

4,4'-(phenylmethylene)bis(1,5-dimethyl-2-phenyl-1h-pyrazol-3(2h)-one) dihydrochloride

Structural Information

Molecular Formula
C29H28N4O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=CC=C3)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C29H28N4O2/c1-20-25(28(34)32(30(20)3)23-16-10-6-11-17-23)27(22-14-8-5-9-15-22)26-21(2)31(4)33(29(26)35)24-18-12-7-13-19-24/h5-19,27H,1-4H3
InChIKey
NRIQEFNHCJMSHL-UHFFFAOYSA-N
Compound name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-phenylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

464.22122 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22850 215.2
[M+Na]+ 487.21044 226.1
[M-H]- 463.21394 228.3
[M+NH4]+ 482.25504 221.4
[M+K]+ 503.18438 217.6
[M+H-H2O]+ 447.21848 202.6
[M+HCOO]- 509.21942 234.8
[M+CH3COO]- 523.23507 224.6
[M+Na-2H]- 485.19589 209.8
[M]+ 464.22067 220.1
[M]- 464.22177 220.1
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