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]+ 382.979276 178.4
[M+Na]+ 404.961218 187.7
[M-H]- 380.964724 186.9
[M+NH4]+ 400.005823 193.4
[M+K]+ 420.935158 170.4
[M+H-H2O]+ 364.969260 180.8
[M+HCOO]- 426.970201 196.4
[M+CH3COO]- 440.985851 208.9
[M+Na-2H]- 402.946666 183.8
[M]+ 381.97145142 198.3
[M]- 381.97254858 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.