CID 248523

3-amino-2-((4-methylphenyl)sulfonyl)-4-phenyl-5(2h)-isoxazolone

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C(=C(C(=O)O2)C3=CC=CC=C3)N
InChI
InChI=1S/C16H14N2O4S/c1-11-7-9-13(10-8-11)23(20,21)18-15(17)14(16(19)22-18)12-5-3-2-4-6-12/h2-10H,17H2,1H3
InChIKey
PSOMITOELGTSMR-UHFFFAOYSA-N
Compound name
3-amino-2-(4-methylphenyl)sulfonyl-4-phenyl-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.0674 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.6
[M+Na]+ 353.05662 185.6
[M-H]- 329.06012 185.1
[M+NH4]+ 348.10122 187.9
[M+K]+ 369.03056 181.5
[M+H-H2O]+ 313.06466 167.1
[M+HCOO]- 375.06560 193.6
[M+CH3COO]- 389.08125 206.1
[M+Na-2H]- 351.04207 177.1
[M]+ 330.06685 179.0
[M]- 330.06795 179.0
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.