CID 3403444

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

Structural Information

Molecular Formula
C18H20N2O3
SMILES
CC(C)C1=CC=C(C=C1)NCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H20N2O3/c1-13(2)14-6-8-16(9-7-14)19-11-10-18(21)15-4-3-5-17(12-15)20(22)23/h3-9,12-13,19H,10-11H2,1-2H3
InChIKey
UFNMSHFHISTYOP-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-(4-propan-2-ylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.1474 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.15468 173.3
[M+Na]+ 335.13662 186.2
[M+NH4]+ 330.18122 180.4
[M+K]+ 351.11056 181.9
[M-H]- 311.14012 178.9
[M+Na-2H]- 333.12207 180.7
[M]+ 312.14685 176.5
[M]- 312.14795 176.5
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.