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
4
Annotation Hits

208
References

6891
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 189.5
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.