CID 2771351

5-(4-nitrophenyl)isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H6N2O5
SMILES
C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H6N2O5/c13-10(14)8-5-9(17-11-8)6-1-3-7(4-2-6)12(15)16/h1-5H,(H,13,14)
InChIKey
GBRSPKXOFRTAHS-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

234.02766 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.03494 145.4
[M+Na]+ 257.01688 158.1
[M+NH4]+ 252.06148 151.7
[M+K]+ 272.99082 158.9
[M-H]- 233.02038 149.2
[M+Na-2H]- 255.00233 151.2
[M]+ 234.02711 147.9
[M]- 234.02821 147.9
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