CID 394555

Nsc698100

Structural Information

Molecular Formula
C20H24O6S2
SMILES
CC(C)OC1=C(C(=O)C1=O)C2(SCCCS2)C3=CC(=C(C=C3OC)OC)OC
InChI
InChI=1S/C20H24O6S2/c1-11(2)26-19-16(17(21)18(19)22)20(27-7-6-8-28-20)12-9-14(24-4)15(25-5)10-13(12)23-3/h9-11H,6-8H2,1-5H3
InChIKey
AYHNLGFGIPOYKT-UHFFFAOYSA-N
Compound name
3-propan-2-yloxy-4-[2-(2,4,5-trimethoxyphenyl)-1,3-dithian-2-yl]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.10144 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.10872 186.9
[M+Na]+ 447.09066 190.3
[M-H]- 423.09416 194.5
[M+NH4]+ 442.13526 192.3
[M+K]+ 463.06460 190.5
[M+H-H2O]+ 407.09870 172.8
[M+HCOO]- 469.09964 195.1
[M+CH3COO]- 483.11529 226.6
[M+Na-2H]- 445.07611 184.2
[M]+ 424.10089 203.4
[M]- 424.10199 203.4
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.