CID 21657832

N-(3-bromophenyl)prop-2-enamide

Structural Information

Molecular Formula
C9H8BrNO
SMILES
C=CC(=O)NC1=CC(=CC=C1)Br
InChI
InChI=1S/C9H8BrNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h2-6H,1H2,(H,11,12)
InChIKey
PAJMSUNTWHMLKC-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

224.97893 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.98621 139.3
[M+Na]+ 247.96815 150.1
[M-H]- 223.97165 145.6
[M+NH4]+ 243.01275 160.7
[M+K]+ 263.94209 138.6
[M+H-H2O]+ 207.97619 139.0
[M+HCOO]- 269.97713 161.8
[M+CH3COO]- 283.99278 187.9
[M+Na-2H]- 245.95360 146.7
[M]+ 224.97838 156.7
[M]- 224.97948 156.7
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