CID 3015897

1-(4-amino-3,5-dichlorophenyl)-2-bromoethanone

Structural Information

Molecular Formula
C8H6BrCl2NO
SMILES
C1=C(C=C(C(=C1Cl)N)Cl)C(=O)CBr
InChI
InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2
InChIKey
ATKJJUFAWYSFID-UHFFFAOYSA-N
Compound name
1-(4-amino-3,5-dichlorophenyl)-2-bromoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

280.90097 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.90825 145.9
[M+Na]+ 303.89019 160.0
[M-H]- 279.89369 151.7
[M+NH4]+ 298.93479 166.8
[M+K]+ 319.86413 145.4
[M+H-H2O]+ 263.89823 147.5
[M+HCOO]- 325.89917 158.7
[M+CH3COO]- 339.91482 196.0
[M+Na-2H]- 301.87564 150.5
[M]+ 280.90042 166.0
[M]- 280.90152 166.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe