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

383
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

literature stripe

Patent stripe

patents stripe