CID 3061209

Brn 4484122

Structural Information

Molecular Formula
C17H13NO3
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)CC(=O)O
InChI
InChI=1S/C17H13NO3/c19-17(20)10-12-6-8-13(9-7-12)15-11-16(21-18-15)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,19,20)
InChIKey
RJJMUXRJFCPHJL-UHFFFAOYSA-N
Compound name
2-[4-(5-phenyl-1,2-oxazol-3-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.096816 162.4
[M+Na]+ 302.078758 170.2
[M-H]- 278.082264 170.7
[M+NH4]+ 297.123363 176.2
[M+K]+ 318.052698 166.8
[M+H-H2O]+ 262.086800 154.0
[M+HCOO]- 324.087741 184.0
[M+CH3COO]- 338.103391 174.5
[M+Na-2H]- 300.064206 166.2
[M]+ 279.08899142 163.7
[M]- 279.09008858 163.7
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.