CID 11682175

Imrecoxib

Structural Information

Molecular Formula
C21H23NO3S
SMILES
CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
InChIKey
AXMZZGKKZDJGAZ-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

25
References

582
Patents

369.13986 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14714 188.5
[M+Na]+ 392.12908 198.1
[M-H]- 368.13258 198.0
[M+NH4]+ 387.17368 202.4
[M+K]+ 408.10302 192.1
[M+H-H2O]+ 352.13712 180.7
[M+HCOO]- 414.13806 204.7
[M+CH3COO]- 428.15371 215.4
[M+Na-2H]- 390.11453 186.6
[M]+ 369.13931 193.4
[M]- 369.14041 193.4
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