CID 54681277

Schembl6960106

Structural Information

Molecular Formula
C26H23NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC4=CC=NC=C4)O
InChI
InChI=1S/C26H23NO4S/c1-17(2)21-5-3-4-6-24(21)32-25-22(28)15-23(31-26(25)29)19-7-9-20(10-8-19)30-16-18-11-13-27-14-12-18/h3-15,17,28H,16H2,1-2H3
InChIKey
PHLQGIZHKXAGMD-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-propan-2-ylphenyl)sulfanyl-6-[4-(pyridin-4-ylmethoxy)phenyl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

445.13477 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.14205 208.0
[M+Na]+ 468.12399 215.7
[M-H]- 444.12749 219.0
[M+NH4]+ 463.16859 213.7
[M+K]+ 484.09793 210.0
[M+H-H2O]+ 428.13203 196.6
[M+HCOO]- 490.13297 222.1
[M+CH3COO]- 504.14862 216.6
[M+Na-2H]- 466.10944 207.8
[M]+ 445.13422 213.1
[M]- 445.13532 213.1
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