CID 5472495

Sulindac sulfone

Structural Information

Molecular Formula
C20H17FO4S
SMILES
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O
InChI
InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
InChIKey
MVGSNCBCUWPVDA-MFOYZWKCSA-N
Compound name
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

208
References

8139
Patents

372.08316 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09044 185.3
[M+Na]+ 395.07238 195.4
[M-H]- 371.07588 191.3
[M+NH4]+ 390.11698 200.6
[M+K]+ 411.04632 189.0
[M+H-H2O]+ 355.08042 178.7
[M+HCOO]- 417.08136 199.5
[M+CH3COO]- 431.09701 213.1
[M+Na-2H]- 393.05783 184.1
[M]+ 372.08261 189.4
[M]- 372.08371 189.5
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