CID 97933

N-(dl-2-bromopropionyl)-dl-alanine

Structural Information

Molecular Formula

C₆H₁₀BrNO₃

SMILES

CC(C(=O)O)NC(=O)C(C)Br

InChI

InChI=1S/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)

InChIKey

ADQOGAQFIJCUCU-UHFFFAOYSA-N

Compound name

2-(2-bromopropanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 222.9844 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	223.99168	141.4
[M+Na]+	245.97362	150.0
[M-H]-	221.97712	142.9
[M+NH4]+	241.01822	161.6
[M+K]+	261.94756	140.5
[M+H-H2O]+	205.98166	140.9
[M+HCOO]-	267.98260	159.1
[M+CH3COO]-	281.99825	186.7
[M+Na-2H]-	243.95907	144.0
[M]+	222.98385	158.2
[M]-	222.98495	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe