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

0
Patents

260.1161 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.12338 159.4
[M+Na]+ 283.10532 167.0
[M-H]- 259.10882 163.2
[M+NH4]+ 278.14992 173.2
[M+K]+ 299.07926 165.1
[M+H-H2O]+ 243.11336 151.3
[M+HCOO]- 305.11430 178.4
[M+CH3COO]- 319.12995 194.1
[M+Na-2H]- 281.09077 161.4
[M]+ 260.11555 162.2
[M]- 260.11665 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

No patent data available for this compound.