CID 28344847

1989672-52-7

Structural Information

Molecular Formula

C₆H₈N₂O₃

SMILES

CC1=NN=C(O1)CCC(=O)O

InChI

InChI=1S/C6H8N2O3/c1-4-7-8-5(11-4)2-3-6(9)10/h2-3H2,1H3,(H,9,10)

InChIKey

CXFLYPMEODYQPJ-UHFFFAOYSA-N

Compound name

3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 156.0535 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]+	157.06078	129.5
[M+Na]+	179.04272	138.5
[M-H]-	155.04622	130.1
[M+NH4]+	174.08732	147.6
[M+K]+	195.01666	138.7
[M+H-H2O]+	139.05076	123.0
[M+HCOO]-	201.05170	150.5
[M+CH3COO]-	215.06735	172.3
[M+Na-2H]-	177.02817	135.2
[M]+	156.05295	132.0
[M]-	156.05405	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe