CID 6433988

Brn 0855584

Structural Information

Molecular Formula
C26H22N2O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)OC4=CC=CC=C4
InChI
InChI=1S/C26H22N2O3/c1-19-24(26(30)28(27(19)2)21-9-5-3-6-10-21)17-18-25(29)20-13-15-23(16-14-20)31-22-11-7-4-8-12-22/h3-18H,1-2H3/b18-17+
InChIKey
NIMGPZIXKRVLEM-ISLYRVAYSA-N
Compound name
1,5-dimethyl-4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.16306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17034 201.0
[M+Na]+ 433.15228 209.2
[M-H]- 409.15578 211.7
[M+NH4]+ 428.19688 209.8
[M+K]+ 449.12622 202.0
[M+H-H2O]+ 393.16032 189.1
[M+HCOO]- 455.16126 221.7
[M+CH3COO]- 469.17691 210.6
[M+Na-2H]- 431.13773 199.5
[M]+ 410.16251 203.6
[M]- 410.16361 203.6
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.