CID 68785

Ru-31156

Structural Information

Molecular Formula
C21H23NO5S
SMILES
CCCCCCC1=C2C(=CC(=C1)S(=N)(=O)C)C(=O)C3=C(O2)C=CC(=C3)C(=O)O
InChI
InChI=1S/C21H23NO5S/c1-3-4-5-6-7-13-10-15(28(2,22)26)12-17-19(23)16-11-14(21(24)25)8-9-18(16)27-20(13)17/h8-12,22H,3-7H2,1-2H3,(H,24,25)
InChIKey
DIGXMFZQXQUVMR-UHFFFAOYSA-N
Compound name
5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

83
Patents

401.1297 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.13698 193.4
[M+Na]+ 424.11892 206.4
[M+NH4]+ 419.16352 199.1
[M+K]+ 440.09286 198.4
[M-H]- 400.12242 196.0
[M+Na-2H]- 422.10437 196.9
[M]+ 401.12915 196.5
[M]- 401.13025 196.5
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