CID 581815

66030-27-1

Structural Information

Molecular Formula

C₅H₇N₃O₂S

SMILES

C(CC(=O)O)C1=NN=C(S1)N

InChI

InChI=1S/C5H7N3O2S/c6-5-8-7-3(11-5)1-2-4(9)10/h1-2H2,(H2,6,8)(H,9,10)

InChIKey

RTWZBJXCDVCSSL-UHFFFAOYSA-N

Compound name

3-(5-amino-1,3,4-thiadiazol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 173.0259 Da
Monoisotopic Mass: -0.2
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]+	174.03318	133.3
[M+Na]+	196.01512	142.2
[M-H]-	172.01862	133.2
[M+NH4]+	191.05972	152.1
[M+K]+	211.98906	139.8
[M+H-H2O]+	156.02316	126.8
[M+HCOO]-	218.02410	150.5
[M+CH3COO]-	232.03975	175.3
[M+Na-2H]-	194.00057	134.8
[M]+	173.02535	133.9
[M]-	173.02645	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe