CID 39870393

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC=C(C=C1)CC2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C12H12N2O3/c15-12(16)7-6-11-13-10(14-17-11)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKey
IINWBGQLOLGBLM-UHFFFAOYSA-N
Compound name
3-(3-benzyl-1,2,4-oxadiazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

232.0848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.9
[M+Na]+ 255.074018 157.7
[M-H]- 231.077524 153.5
[M+NH4]+ 250.118623 164.5
[M+K]+ 271.047958 155.8
[M+H-H2O]+ 215.082060 141.7
[M+HCOO]- 277.083001 170.5
[M+CH3COO]- 291.098651 186.0
[M+Na-2H]- 253.059466 154.8
[M]+ 232.08425142 152.1
[M]- 232.08534858 152.1
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