CID 17511959

4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C16H12N2O3
SMILES
CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H12N2O3/c1-10-3-2-4-13(9-10)15-18-17-14(21-15)11-5-7-12(8-6-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKey
HYNZNMMMQDMRCQ-UHFFFAOYSA-N
Compound name
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

280.08478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.092056 162.3
[M+Na]+ 303.073998 171.4
[M-H]- 279.077504 169.8
[M+NH4]+ 298.118603 174.9
[M+K]+ 319.047938 168.0
[M+H-H2O]+ 263.082040 153.3
[M+HCOO]- 325.082981 182.8
[M+CH3COO]- 339.098631 174.4
[M+Na-2H]- 301.059446 165.8
[M]+ 280.08423142 164.1
[M]- 280.08532858 164.1
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