CID 71625260

925001-05-4

Structural Information

Molecular Formula
C16H10ClNO4
SMILES
C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)OC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H10ClNO4/c17-11-3-7-13(8-4-11)21-12-5-1-10(2-6-12)15-9-14(16(19)20)18-22-15/h1-9H,(H,19,20)
InChIKey
UPFLMJBXADQZST-UHFFFAOYSA-N
Compound name
5-[4-(4-chlorophenoxy)phenyl]-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

315.02985 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03713 167.6
[M+Na]+ 338.01907 177.3
[M-H]- 314.02257 176.3
[M+NH4]+ 333.06367 181.0
[M+K]+ 353.99301 173.2
[M+H-H2O]+ 298.02711 159.7
[M+HCOO]- 360.02805 185.0
[M+CH3COO]- 374.04370 179.9
[M+Na-2H]- 336.00452 170.8
[M]+ 315.02930 172.6
[M]- 315.03040 172.6
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