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]+ 281.09206 162.3
[M+Na]+ 303.07400 171.4
[M-H]- 279.07750 169.8
[M+NH4]+ 298.11860 174.9
[M+K]+ 319.04794 168.0
[M+H-H2O]+ 263.08204 153.3
[M+HCOO]- 325.08298 182.8
[M+CH3COO]- 339.09863 174.4
[M+Na-2H]- 301.05945 165.8
[M]+ 280.08423 164.1
[M]- 280.08533 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