CID 3071572

137786-86-8

Structural Information

Molecular Formula
C21H21NO5S
SMILES
CC1(CCC2=C(O1)C=CC(=C2)O)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4
InChI
InChI=1S/C21H21NO5S/c1-21(9-8-14-11-15(23)4-7-17(14)27-21)12-26-16-5-2-13(3-6-16)10-18-19(24)22-20(25)28-18/h2-7,11,18,23H,8-10,12H2,1H3,(H,22,24,25)
InChIKey
AMSJXOCWSLHWJC-UHFFFAOYSA-N
Compound name
5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

399.11404 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12132 191.7
[M+Na]+ 422.10326 198.6
[M-H]- 398.10676 198.8
[M+NH4]+ 417.14786 203.8
[M+K]+ 438.07720 194.1
[M+H-H2O]+ 382.11130 184.4
[M+HCOO]- 444.11224 201.3
[M+CH3COO]- 458.12789 200.5
[M+Na-2H]- 420.08871 191.2
[M]+ 399.11349 192.8
[M]- 399.11459 192.8
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

patents stripe