CID 5352624

Sulindac sulfide

Structural Information

Molecular Formula
C20H17FO2S
SMILES
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O
InChI
InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)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
LFWHFZJPXXOYNR-MFOYZWKCSA-N
Compound name
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

261
References

391
Patents

340.09332 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10060 178.7
[M+Na]+ 363.08254 188.6
[M-H]- 339.08604 184.6
[M+NH4]+ 358.12714 195.7
[M+K]+ 379.05648 181.4
[M+H-H2O]+ 323.09058 171.7
[M+HCOO]- 385.09152 193.8
[M+CH3COO]- 399.10717 209.7
[M+Na-2H]- 361.06799 176.0
[M]+ 340.09277 181.9
[M]- 340.09387 181.9
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.