CID 25775425

947013-67-4

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CC(C)C1=NOC(=N1)CCC(=O)O
InChI
InChI=1S/C8H12N2O3/c1-5(2)8-9-6(13-10-8)3-4-7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
FWPKNMGXOWKKGU-UHFFFAOYSA-N
Compound name
3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.0848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.092076 139.1
[M+Na]+ 207.074018 147.1
[M-H]- 183.077524 139.6
[M+NH4]+ 202.118623 156.1
[M+K]+ 223.047958 147.3
[M+H-H2O]+ 167.082060 132.4
[M+HCOO]- 229.083001 158.6
[M+CH3COO]- 243.098651 179.2
[M+Na-2H]- 205.059466 142.6
[M]+ 184.08425142 141.8
[M]- 184.08534858 141.8
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

No patent data available for this compound.