CID 54681319

Bdbm2500

Structural Information

Molecular Formula
C25H20O3S
SMILES
C1=CC=C(C=C1)CSC(C2=CC=CC=C2)C3=C(C=C(OC3=O)C4=CC=CC=C4)O
InChI
InChI=1S/C25H20O3S/c26-21-16-22(19-12-6-2-7-13-19)28-25(27)23(21)24(20-14-8-3-9-15-20)29-17-18-10-4-1-5-11-18/h1-16,24,26H,17H2
InChIKey
QSFOQTCPGNVRSL-UHFFFAOYSA-N
Compound name
3-[benzylsulfanyl(phenyl)methyl]-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

400.1133 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12058 195.8
[M+Na]+ 423.10252 202.7
[M-H]- 399.10602 207.6
[M+NH4]+ 418.14712 204.3
[M+K]+ 439.07646 196.7
[M+H-H2O]+ 383.11056 185.6
[M+HCOO]- 445.11150 211.5
[M+CH3COO]- 459.12715 205.2
[M+Na-2H]- 421.08797 197.3
[M]+ 400.11275 198.0
[M]- 400.11385 198.0
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