CID 44153673

Einecs 261-422-0

Structural Information

Molecular Formula
C22H25NO5S
SMILES
CCCCCCC1=C2C(=CC(=C1)[S@@](=N)(=O)C)C(=O)C3=C(O2)C=CC(=C3)C(=O)OC
InChI
InChI=1S/C22H25NO5S/c1-4-5-6-7-8-14-11-16(29(3,23)26)13-18-20(24)17-12-15(22(25)27-2)9-10-19(17)28-21(14)18/h9-13,23H,4-8H2,1-3H3/t29-/m0/s1
InChIKey
RHCXNGOZHHVIAA-LJAQVGFWSA-N
Compound name
methyl 5-hexyl-7-(methylsulfonimidoyl)-9-oxoxanthene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14536 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15264 197.5
[M+Na]+ 438.13458 206.7
[M-H]- 414.13808 203.8
[M+NH4]+ 433.17918 209.3
[M+K]+ 454.10852 202.7
[M+H-H2O]+ 398.14262 189.6
[M+HCOO]- 460.14356 212.5
[M+CH3COO]- 474.15921 228.3
[M+Na-2H]- 436.12003 202.1
[M]+ 415.14481 207.9
[M]- 415.14591 207.9
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.