CID 4167894

3-(4-cyclohexylanilino)-1-(3-nitrophenyl)-1-propanone

Structural Information

Molecular Formula
C21H24N2O3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)NCCC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H24N2O3/c24-21(18-7-4-8-20(15-18)23(25)26)13-14-22-19-11-9-17(10-12-19)16-5-2-1-3-6-16/h4,7-12,15-16,22H,1-3,5-6,13-14H2
InChIKey
JHRQNGXXBGUOPY-UHFFFAOYSA-N
Compound name
3-(4-cyclohexylanilino)-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 184.1
[M+Na]+ 375.167898 184.6
[M-H]- 351.171404 191.8
[M+NH4]+ 370.212503 194.4
[M+K]+ 391.141838 176.0
[M+H-H2O]+ 335.175940 178.5
[M+HCOO]- 397.176881 204.3
[M+CH3COO]- 411.192531 210.6
[M+Na-2H]- 373.153346 186.8
[M]+ 352.17813142 177.5
[M]- 352.17922858 177.5
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.