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

32
Patents

232.0848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09208 149.9
[M+Na]+ 255.07402 157.7
[M-H]- 231.07752 153.5
[M+NH4]+ 250.11862 164.5
[M+K]+ 271.04796 155.8
[M+H-H2O]+ 215.08206 141.7
[M+HCOO]- 277.08300 170.5
[M+CH3COO]- 291.09865 186.0
[M+Na-2H]- 253.05947 154.8
[M]+ 232.08425 152.1
[M]- 232.08535 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