CID 16227570

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

Structural Information

Molecular Formula
C16H12N2O3
SMILES
CC1=CC=CC=C1C2=NN=C(O2)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H12N2O3/c1-10-4-2-3-5-13(10)15-18-17-14(21-15)11-6-8-12(9-7-11)16(19)20/h2-9H,1H3,(H,19,20)
InChIKey
KURXZGZYBDHSQZ-UHFFFAOYSA-N
Compound name
4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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

literature stripe

Patent stripe

patents stripe