CID 960599

79888-41-8

Structural Information

Molecular Formula

C₉H₁₃N₃O₃S

SMILES

CCCC1=NN=C(S1)NC(=O)CCC(=O)O

InChI

InChI=1S/C9H13N3O3S/c1-2-3-7-11-12-9(16-7)10-6(13)4-5-8(14)15/h2-5H2,1H3,(H,14,15)(H,10,12,13)

InChIKey

DGTVPQPIVDDUAL-UHFFFAOYSA-N

Compound name

4-oxo-4-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 243.06776 Da
Monoisotopic Mass: 0.5
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]+	244.07504	154.9
[M+Na]+	266.05698	162.1
[M+NH4]+	261.10158	159.9
[M+K]+	282.03092	158.7
[M-H]-	242.06048	153.0
[M+Na-2H]-	264.04243	156.4
[M]+	243.06721	155.2
[M]-	243.06831	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.