CID 806279

132118-38-8

Structural Information

Molecular Formula
C9H10BrNO
SMILES
CCC(=O)NC1=CC(=CC=C1)Br
InChI
InChI=1S/C9H10BrNO/c1-2-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)
InChIKey
KXAFJAVWDBLEAM-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18
Patents

226.99458 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.001856 140.9
[M+Na]+ 249.983798 151.5
[M-H]- 225.987304 147.2
[M+NH4]+ 245.028403 162.4
[M+K]+ 265.957738 140.5
[M+H-H2O]+ 209.991840 140.5
[M+HCOO]- 271.992781 163.2
[M+CH3COO]- 286.008431 188.7
[M+Na-2H]- 247.969246 148.3
[M]+ 226.99403142 158.9
[M]- 226.99512858 158.9
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