CID 3079338

Brn 4769233

Structural Information

Molecular Formula
C20H22O5S2
SMILES
CC1=C2C(CCS2(=O)=O)C3(C(C1)C(=O)C4=CC=CC=C4C3=O)S(=O)C(C)C
InChI
InChI=1S/C20H22O5S2/c1-11(2)26(23)20-15-8-9-27(24,25)18(15)12(3)10-16(20)17(21)13-6-4-5-7-14(13)19(20)22/h4-7,11,15-16H,8-10H2,1-3H3
InChIKey
MPDJTMAICNXNSF-UHFFFAOYSA-N
Compound name
4-methyl-3,3-dioxo-11a-propan-2-ylsulfinyl-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

406.09088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09816 185.8
[M+Na]+ 429.08010 194.4
[M-H]- 405.08360 190.2
[M+NH4]+ 424.12470 205.9
[M+K]+ 445.05404 189.7
[M+H-H2O]+ 389.08814 182.5
[M+HCOO]- 451.08908 189.8
[M+CH3COO]- 465.10473 221.3
[M+Na-2H]- 427.06555 187.7
[M]+ 406.09033 191.1
[M]- 406.09143 191.1
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.