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]+ 332.16451 180.1
[M+Na]+ 354.14645 185.2
[M-H]- 330.14995 189.2
[M+NH4]+ 349.19105 192.7
[M+K]+ 370.12039 179.9
[M+H-H2O]+ 314.15449 170.1
[M+HCOO]- 376.15543 203.5
[M+CH3COO]- 390.17108 213.2
[M+Na-2H]- 352.13190 184.0
[M]+ 331.15668 180.7
[M]- 331.15778 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.