CID 3620553

1-(4-methylphenyl)-3-(4-phenoxyanilino)-1-propanone

Structural Information

Molecular Formula
C22H21NO2
SMILES
CC1=CC=C(C=C1)C(=O)CCNC2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C22H21NO2/c1-17-7-9-18(10-8-17)22(24)15-16-23-19-11-13-21(14-12-19)25-20-5-3-2-4-6-20/h2-14,23H,15-16H2,1H3
InChIKey
PNEOGJGFYMZWQM-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(4-phenoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.15723 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.164506 180.1
[M+Na]+ 354.146448 185.2
[M-H]- 330.149954 189.2
[M+NH4]+ 349.191053 192.7
[M+K]+ 370.120388 179.9
[M+H-H2O]+ 314.154490 170.1
[M+HCOO]- 376.155431 203.5
[M+CH3COO]- 390.171081 213.2
[M+Na-2H]- 352.131896 184.0
[M]+ 331.15668142 180.7
[M]- 331.15777858 180.7
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.