CID 3079337

Brn 4770944

Structural Information

Molecular Formula
C24H22O5S2
SMILES
CC1=C2C(CCS2(=O)=O)C3(C(C1)C(=O)C4=CC=CC=C4C3=O)S(=O)CC5=CC=CC=C5
InChI
InChI=1S/C24H22O5S2/c1-15-13-20-21(25)17-9-5-6-10-18(17)23(26)24(20,19-11-12-31(28,29)22(15)19)30(27)14-16-7-3-2-4-8-16/h2-10,19-20H,11-14H2,1H3
InChIKey
VNNLTWNZHDGZPB-UHFFFAOYSA-N
Compound name
11a-benzylsulfinyl-4-methyl-3,3-dioxo-2,5,5a,11b-tetrahydro-1H-naphtho[3,2-e][1]benzothiole-6,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.09088 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.09816 198.9
[M+Na]+ 477.08010 210.8
[M+NH4]+ 472.12470 209.8
[M+K]+ 493.05404 197.8
[M-H]- 453.08360 202.5
[M+Na-2H]- 475.06555 205.7
[M]+ 454.09033 202.9
[M]- 454.09143 202.9
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

No patent data available for this compound.