CID 12166400

876063-70-6

Structural Information

Molecular Formula
C8H8BrNO
SMILES
C1=CC=C(C(=C1)C(=O)CN)Br
InChI
InChI=1S/C8H8BrNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4H,5,10H2
InChIKey
YURHFZWNMZMZBM-UHFFFAOYSA-N
Compound name
2-amino-1-(2-bromophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

212.97893 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.98621 137.1
[M+Na]+ 235.96815 147.9
[M-H]- 211.97165 143.0
[M+NH4]+ 231.01275 158.7
[M+K]+ 251.94209 136.8
[M+H-H2O]+ 195.97619 136.8
[M+HCOO]- 257.97713 159.0
[M+CH3COO]- 271.99278 185.9
[M+Na-2H]- 233.95360 143.9
[M]+ 212.97838 153.8
[M]- 212.97948 153.8
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