CID 9818888

1-hydroxy valdecoxib

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
C1=CC=C(C=C1)C2=NOC(=C2C3=CC=C(C=C3)S(=O)(=O)N)CO
InChI
InChI=1S/C16H14N2O4S/c17-23(20,21)13-8-6-11(7-9-13)15-14(10-19)22-18-16(15)12-4-2-1-3-5-12/h1-9,19H,10H2,(H2,17,20,21)
InChIKey
UJSFKTUZOASIPA-UHFFFAOYSA-N
Compound name
4-[5-(hydroxymethyl)-3-phenyl-1,2-oxazol-4-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

559
Patents

330.0674 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.1
[M+Na]+ 353.05662 183.5
[M-H]- 329.06012 182.8
[M+NH4]+ 348.10122 186.4
[M+K]+ 369.03056 179.1
[M+H-H2O]+ 313.06466 166.6
[M+HCOO]- 375.06560 191.5
[M+CH3COO]- 389.08125 203.2
[M+Na-2H]- 351.04207 177.1
[M]+ 330.06685 176.9
[M]- 330.06795 176.9
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