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]+ 280.09682 162.4
[M+Na]+ 302.07876 170.2
[M-H]- 278.08226 170.7
[M+NH4]+ 297.12336 176.2
[M+K]+ 318.05270 166.8
[M+H-H2O]+ 262.08680 154.0
[M+HCOO]- 324.08774 184.0
[M+CH3COO]- 338.10339 174.5
[M+Na-2H]- 300.06421 166.2
[M]+ 279.08899 163.7
[M]- 279.09009 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.