CID 91771

Difethialone

Structural Information

Molecular Formula
C31H23BrO2S
SMILES
C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
InChI
InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
InChIKey
VSVAQRUUFVBBFS-UHFFFAOYSA-N
Compound name
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

43
References

3430
Patents

538.0602 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.06748 204.3
[M+Na]+ 561.04942 214.4
[M+NH4]+ 556.09402 211.2
[M+K]+ 577.02336 207.4
[M-H]- 537.05292 213.1
[M+Na-2H]- 559.03487 213.1
[M]+ 538.05965 208.2
[M]- 538.06075 208.2
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