CID 9820073

Apricoxib

Structural Information

Molecular Formula
C19H20N2O3S
SMILES
CCOC1=CC=C(C=C1)C2=CC(=CN2C3=CC=C(C=C3)S(=O)(=O)N)C
InChI
InChI=1S/C19H20N2O3S/c1-3-24-17-8-4-15(5-9-17)19-12-14(2)13-21(19)16-6-10-18(11-7-16)25(20,22)23/h4-13H,3H2,1-2H3,(H2,20,22,23)
InChIKey
JTMITOKKUMVWRT-UHFFFAOYSA-N
Compound name
4-[2-(4-ethoxyphenyl)-4-methylpyrrol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

21
References

1259
Patents

356.11948 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.12676 184.4
[M+Na]+ 379.10870 193.7
[M-H]- 355.11220 193.6
[M+NH4]+ 374.15330 197.9
[M+K]+ 395.08264 188.0
[M+H-H2O]+ 339.11674 176.2
[M+HCOO]- 401.11768 202.8
[M+CH3COO]- 415.13333 213.2
[M+Na-2H]- 377.09415 184.7
[M]+ 356.11893 188.5
[M]- 356.12003 188.5
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