CID 608294

1-(3-amino-4-bromophenyl)ethan-1-one

Structural Information

Molecular Formula
C8H8BrNO
SMILES
CC(=O)C1=CC(=C(C=C1)Br)N
InChI
InChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKey
HYRBHUHCBGRDHI-UHFFFAOYSA-N
Compound name
1-(3-amino-4-bromophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

212.97893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98621 136.5
[M+Na]+ 235.96815 148.2
[M-H]- 211.97165 142.7
[M+NH4]+ 231.01275 158.4
[M+K]+ 251.94209 137.1
[M+H-H2O]+ 195.97619 136.3
[M+HCOO]- 257.97713 158.4
[M+CH3COO]- 271.99278 187.0
[M+Na-2H]- 233.95360 142.6
[M]+ 212.97838 153.6
[M]- 212.97948 153.6
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