CID 16228688

3-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}propanoic acid

Structural Information

Molecular Formula
C14H16N2O3
SMILES
CC(C)C1=CC=C(C=C1)C2=NOC(=N2)CCC(=O)O
InChI
InChI=1S/C14H16N2O3/c1-9(2)10-3-5-11(6-4-10)14-15-12(19-16-14)7-8-13(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKey
USRRUTHAHNHWOX-UHFFFAOYSA-N
Compound name
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

260.1161 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.123376 159.4
[M+Na]+ 283.105318 167.0
[M-H]- 259.108824 163.2
[M+NH4]+ 278.149923 173.2
[M+K]+ 299.079258 165.1
[M+H-H2O]+ 243.113360 151.3
[M+HCOO]- 305.114301 178.4
[M+CH3COO]- 319.129951 194.1
[M+Na-2H]- 281.090766 161.4
[M]+ 260.11555142 162.2
[M]- 260.11664858 162.2
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