CID 3057159

73972-68-6

Structural Information

Molecular Formula
C27H23N5O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(N(N(C3=O)C4=CC=CC=C4)C5=CC=CC=C5)O
InChI
InChI=1S/C27H23N5O3/c1-19-24(27(35)30(29(19)2)20-12-6-3-7-13-20)28-18-23-25(33)31(21-14-8-4-9-15-21)32(26(23)34)22-16-10-5-11-17-22/h3-18,33H,1-2H3
InChIKey
CDNSMYXHIAHZLX-UHFFFAOYSA-N
Compound name
4-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.18008 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.18736 213.1
[M+Na]+ 488.16930 224.4
[M-H]- 464.17280 226.6
[M+NH4]+ 483.21390 218.9
[M+K]+ 504.14324 215.9
[M+H-H2O]+ 448.17734 200.3
[M+HCOO]- 510.17828 235.7
[M+CH3COO]- 524.19393 222.7
[M+Na-2H]- 486.15475 210.8
[M]+ 465.17953 217.9
[M]- 465.18063 217.9
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.