CID 4688448

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

Structural Information

Molecular Formula
C15H13BrN2O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NCCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H13BrN2O3/c16-12-6-4-11(5-7-12)15(19)8-9-17-13-2-1-3-14(10-13)18(20)21/h1-7,10,17H,8-9H2
InChIKey
HEEWOUATVDFPJP-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.01096 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.01824 171.1
[M+Na]+ 371.00018 175.0
[M+NH4]+ 366.04478 175.0
[M+K]+ 386.97412 176.3
[M-H]- 347.00368 174.8
[M+Na-2H]- 368.98563 175.6
[M]+ 348.01041 171.4
[M]- 348.01151 171.4
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.