CID 54718683

Schembl6954863

Structural Information

Molecular Formula
C22H22O5S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCCO)O
InChI
InChI=1S/C22H22O5S/c1-14(2)17-5-3-4-6-20(17)28-21-18(24)13-19(27-22(21)25)15-7-9-16(10-8-15)26-12-11-23/h3-10,13-14,23-24H,11-12H2,1-2H3
InChIKey
OJSSJEHWCFBWGJ-UHFFFAOYSA-N
Compound name
4-hydroxy-6-[4-(2-hydroxyethoxy)phenyl]-3-(2-propan-2-ylphenyl)sulfanylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

398.1188 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12608 193.5
[M+Na]+ 421.10802 200.9
[M-H]- 397.11152 201.8
[M+NH4]+ 416.15262 202.4
[M+K]+ 437.08196 196.5
[M+H-H2O]+ 381.11606 184.5
[M+HCOO]- 443.11700 207.8
[M+CH3COO]- 457.13265 217.4
[M+Na-2H]- 419.09347 192.8
[M]+ 398.11825 199.5
[M]- 398.11935 199.5
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