CID 3680271

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

Structural Information

Molecular Formula
C15H12BrClN2O3
SMILES
C1=CC(=CC=C1C(=O)CCNC2=CC(=C(C=C2)Cl)[N+](=O)[O-])Br
InChI
InChI=1S/C15H12BrClN2O3/c16-11-3-1-10(2-4-11)15(20)7-8-18-12-5-6-13(17)14(9-12)19(21)22/h1-6,9,18H,7-8H2
InChIKey
HDTFYMFTZDPNRE-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-chloro-3-nitroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.972 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.97928 178.4
[M+Na]+ 404.96122 187.7
[M-H]- 380.96472 186.9
[M+NH4]+ 400.00582 193.4
[M+K]+ 420.93516 170.4
[M+H-H2O]+ 364.96926 180.8
[M+HCOO]- 426.97020 196.4
[M+CH3COO]- 440.98585 208.9
[M+Na-2H]- 402.94667 183.8
[M]+ 381.97145 198.3
[M]- 381.97255 198.3
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.