CID 389690

Nsc686233

Structural Information

Molecular Formula
C31H28N4O2
SMILES
CC1=CC=C(C=C1)NC(=O)CC(=O)N2C(CC(=N2)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H28N4O2/c1-23-17-19-25(20-18-23)32-30(36)22-31(37)35-28(24-11-5-2-6-12-24)21-29(33-35)34(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,28H,21-22H2,1H3,(H,32,36)
InChIKey
YUXMPAJDTCEKKF-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-3-oxo-3-[3-phenyl-5-(N-phenylanilino)-3,4-dihydropyrazol-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.22122 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.22850 218.8
[M+Na]+ 511.21044 220.8
[M-H]- 487.21394 232.1
[M+NH4]+ 506.25504 223.0
[M+K]+ 527.18438 214.5
[M+H-H2O]+ 471.21848 204.8
[M+HCOO]- 533.21942 238.5
[M+CH3COO]- 547.23507 225.3
[M+Na-2H]- 509.19589 217.8
[M]+ 488.22067 216.7
[M]- 488.22177 216.7
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.