CID 99113

2-bromo-n-phenylpropionamide

Structural Information

Molecular Formula
C9H10BrNO
SMILES
CC(C(=O)NC1=CC=CC=C1)Br
InChI
InChI=1S/C9H10BrNO/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)
InChIKey
OPPUMGDCQYPOSM-UHFFFAOYSA-N
Compound name
2-bromo-N-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

226.99458 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00186 142.2
[M+Na]+ 249.98380 151.6
[M-H]- 225.98730 148.2
[M+NH4]+ 245.02840 163.3
[M+K]+ 265.95774 141.1
[M+H-H2O]+ 209.99184 141.7
[M+HCOO]- 271.99278 163.6
[M+CH3COO]- 286.00843 188.5
[M+Na-2H]- 247.96925 149.0
[M]+ 226.99403 159.3
[M]- 226.99513 159.3
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