CID 1512645

101650-17-3

Structural Information

Molecular Formula

C₅H₁₀BrNO₂

SMILES

COC(=O)[C@H](CCBr)N

InChI

InChI=1S/C5H10BrNO2/c1-9-5(8)4(7)2-3-6/h4H,2-3,7H2,1H3/t4-/m0/s1

InChIKey

HKPGHQPOZUTBJI-BYPYZUCNSA-N

Compound name

methyl (2S)-2-amino-4-bromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 194.98949 Da
Monoisotopic Mass: 0.4
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]+	195.99677	135.2
[M+Na]+	217.97871	145.0
[M-H]-	193.98221	137.7
[M+NH4]+	213.02331	157.3
[M+K]+	233.95265	135.5
[M+H-H2O]+	177.98675	134.9
[M+HCOO]-	239.98769	155.6
[M+CH3COO]-	254.00334	182.9
[M+Na-2H]-	215.96416	140.2
[M]+	194.98894	153.1
[M]-	194.99004	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe