CID 11194480

N-butyrylalanine

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

CCCC(=O)NC(C)C(=O)O

InChI

InChI=1S/C7H13NO3/c1-3-4-6(9)8-5(2)7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

DTIMTCJMOWXMGT-UHFFFAOYSA-N

Compound name

2-(butanoylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 145
Patents: 159.08954 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]+	160.096816	135.5
[M+Na]+	182.078758	140.9
[M-H]-	158.082264	134.4
[M+NH4]+	177.123363	155.2
[M+K]+	198.052698	141.1
[M+H-H2O]+	142.086800	130.5
[M+HCOO]-	204.087741	156.6
[M+CH3COO]-	218.103391	178.5
[M+Na-2H]-	180.064206	137.9
[M]+	159.08899142	135.3
[M]-	159.09008858	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe