CID 7131003

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

Structural Information

Molecular Formula
C17H13NO3
SMILES
CC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C17H13NO3/c1-11-6-8-12(9-7-11)15-10-18-16(21-15)13-4-2-3-5-14(13)17(19)20/h2-10H,1H3,(H,19,20)
InChIKey
QHDXXCCWUXBCLN-UHFFFAOYSA-N
Compound name
2-[5-(4-methylphenyl)-1,3-oxazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

279.08954 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.096816 162.4
[M+Na]+ 302.078758 171.2
[M-H]- 278.082264 171.2
[M+NH4]+ 297.123363 176.5
[M+K]+ 318.052698 167.8
[M+H-H2O]+ 262.086800 154.2
[M+HCOO]- 324.087741 184.0
[M+CH3COO]- 338.103391 174.9
[M+Na-2H]- 300.064206 165.5
[M]+ 279.08899142 164.1
[M]- 279.09008858 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

No patent data available for this compound.