CID 175496

L-2-amino-3-butynoic acid

Structural Information

Molecular Formula

SMILES

C#C[C@@H](C(=O)O)N

InChI

InChI=1S/C4H5NO2/c1-2-3(5)4(6)7/h1,3H,5H2,(H,6,7)/t3-/m0/s1

InChIKey

DSUAJFIEKRKPEE-VKHMYHEASA-N

Compound name

(2S)-2-aminobut-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 940
Patents: 99.03203 Da
Monoisotopic Mass: -3.1
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]+	100.039306	120.5
[M+Na]+	122.021248	129.3
[M-H]-	98.024754	118.9
[M+NH4]+	117.065853	139.9
[M+K]+	137.995188	128.6
[M+H-H2O]+	82.029290	110.3
[M+HCOO]-	144.030231	137.0
[M+CH3COO]-	158.045881	175.4
[M+Na-2H]-	120.006696	123.9
[M]+	99.03148142	112.5
[M]-	99.03257858	112.5

Literature stripe

literature stripe

Patent stripe

patents stripe