CID 44890937

3-(4-bromophenyl)-3-acetamidopropanoic acid

Structural Information

Molecular Formula
C11H12BrNO3
SMILES
CC(=O)NC(CC(=O)O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H12BrNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
PZUQNQCQELEZKE-UHFFFAOYSA-N
Compound name
3-acetamido-3-(4-bromophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.00006 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.00734 155.5
[M+Na]+ 307.98928 164.1
[M-H]- 283.99278 160.1
[M+NH4]+ 303.03388 173.5
[M+K]+ 323.96322 153.2
[M+H-H2O]+ 267.99732 154.4
[M+HCOO]- 329.99826 174.3
[M+CH3COO]- 344.01391 196.7
[M+Na-2H]- 305.97473 158.9
[M]+ 284.99951 173.1
[M]- 285.00061 173.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.