CID 582092

79888-40-7

Structural Information

Molecular Formula

C₈H₁₁N₃O₃S

SMILES

CCC1=NN=C(S1)NC(=O)CCC(=O)O

InChI

InChI=1S/C8H11N3O3S/c1-2-6-10-11-8(15-6)9-5(12)3-4-7(13)14/h2-4H2,1H3,(H,13,14)(H,9,11,12)

InChIKey

MLENLHLMPOXBTF-UHFFFAOYSA-N

Compound name

4-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 229.05211 Da
Monoisotopic Mass: 0.1
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]+	230.059386	149.1
[M+Na]+	252.041328	156.5
[M-H]-	228.044834	149.2
[M+NH4]+	247.085933	165.7
[M+K]+	268.015268	154.2
[M+H-H2O]+	212.049370	142.1
[M+HCOO]-	274.050311	165.4
[M+CH3COO]-	288.065961	186.4
[M+Na-2H]-	250.026776	149.3
[M]+	229.05156142	151.9
[M]-	229.05265858	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.