CID 667252

4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CCCC(=O)O
InChI
InChI=1S/C12H12N2O3/c15-11(16)8-4-7-10-13-12(14-17-10)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,15,16)
InChIKey
MZTVBDKRHBBHNR-UHFFFAOYSA-N
Compound name
4-(3-phenyl-1,2,4-oxadiazol-5-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

16
Patents

232.0848 Da
Monoisotopic Mass

2.0
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

literature stripe

Patent stripe

patents stripe