CID 16227880

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

Structural Information

Molecular Formula
C6H8N2O3
SMILES
CC1=NOC(=N1)CCC(=O)O
InChI
InChI=1S/C6H8N2O3/c1-4-7-5(11-8-4)2-3-6(9)10/h2-3H2,1H3,(H,9,10)
InChIKey
MBAYLWWSEVELLJ-UHFFFAOYSA-N
Compound name
3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

156.0535 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.060776 129.5
[M+Na]+ 179.042718 138.5
[M-H]- 155.046224 130.1
[M+NH4]+ 174.087323 147.6
[M+K]+ 195.016658 138.7
[M+H-H2O]+ 139.050760 123.0
[M+HCOO]- 201.051701 150.5
[M+CH3COO]- 215.067351 172.3
[M+Na-2H]- 177.028166 135.2
[M]+ 156.05295142 132.0
[M]- 156.05404858 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe