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]+ 353.18596 184.1
[M+Na]+ 375.16790 184.6
[M-H]- 351.17140 191.8
[M+NH4]+ 370.21250 194.4
[M+K]+ 391.14184 176.0
[M+H-H2O]+ 335.17594 178.5
[M+HCOO]- 397.17688 204.3
[M+CH3COO]- 411.19253 210.6
[M+Na-2H]- 373.15335 186.8
[M]+ 352.17813 177.5
[M]- 352.17923 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.