CID 4068960

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

Structural Information

Molecular Formula
C16H16N2O3
SMILES
CC1=CC=C(C=C1)C(=O)CCNC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H16N2O3/c1-12-5-7-13(8-6-12)16(19)9-10-17-14-3-2-4-15(11-14)18(20)21/h2-8,11,17H,9-10H2,1H3
InChIKey
CVORBWGRDGYRQD-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-3-(3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.1161 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.12338 164.6
[M+Na]+ 307.10532 178.3
[M+NH4]+ 302.14992 172.2
[M+K]+ 323.07926 173.6
[M-H]- 283.10882 170.5
[M+Na-2H]- 305.09077 172.9
[M]+ 284.11555 168.1
[M]- 284.11665 168.1
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.