CID 9841854

Polmacoxib

Structural Information

Molecular Formula
C18H16FNO4S
SMILES
CC1(C(=O)C(=C(O1)C2=CC=C(C=C2)S(=O)(=O)N)C3=CC(=CC=C3)F)C
InChI
InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
InChIKey
IJWPAFMIFNSIGD-UHFFFAOYSA-N
Compound name
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

13
References

684
Patents

361.0784 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08568 180.3
[M+Na]+ 384.06762 191.1
[M-H]- 360.07112 190.5
[M+NH4]+ 379.11222 195.7
[M+K]+ 400.04156 187.0
[M+H-H2O]+ 344.07566 173.2
[M+HCOO]- 406.07660 197.4
[M+CH3COO]- 420.09225 213.0
[M+Na-2H]- 382.05307 181.8
[M]+ 361.07785 183.4
[M]- 361.07895 183.4
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