CID 12273139

3-(4-bromophenyl)propanamide

Structural Information

Molecular Formula
C9H10BrNO
SMILES
C1=CC(=CC=C1CCC(=O)N)Br
InChI
InChI=1S/C9H10BrNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H2,11,12)
InChIKey
MSYVIHNLCVUBFM-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

226.99458 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.00186 141.7
[M+Na]+ 249.98380 152.2
[M-H]- 225.98730 147.4
[M+NH4]+ 245.02840 162.8
[M+K]+ 265.95774 140.8
[M+H-H2O]+ 209.99184 141.2
[M+HCOO]- 271.99278 163.4
[M+CH3COO]- 286.00843 188.7
[M+Na-2H]- 247.96925 148.0
[M]+ 226.99403 158.8
[M]- 226.99513 158.8
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