CID 119607

Valdecoxib

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₃S

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N

InChI

InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

InChIKey

LNPDTQAFDNKSHK-UHFFFAOYSA-N

Compound name

4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 699
References: 61988
Patents: 314.0725 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.07978	171.3
[M+Na]+	337.06172	181.5
[M-H]-	313.06522	181.4
[M+NH4]+	332.10632	185.1
[M+K]+	353.03566	177.3
[M+H-H2O]+	297.06976	163.7
[M+HCOO]-	359.07070	190.0
[M+CH3COO]-	373.08635	203.2
[M+Na-2H]-	335.04717	174.3
[M]+	314.07195	174.6
[M]-	314.07305	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe