CID 388764

Nsc683842

Structural Information

Molecular Formula
C21H24O5S2
SMILES
COC1=CC(=CC(=C1OC)OC)C(C2SCCCS2)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C21H24O5S2/c1-22-17-10-14(11-18(23-2)20(17)24-3)19(21-27-7-4-8-28-21)13-5-6-15-16(9-13)26-12-25-15/h5-6,9-11,19,21H,4,7-8,12H2,1-3H3
InChIKey
ODTWEHBQUGQFIU-UHFFFAOYSA-N
Compound name
5-[1,3-dithian-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1065 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11378 194.5
[M+Na]+ 443.09572 200.3
[M-H]- 419.09922 205.4
[M+NH4]+ 438.14032 205.7
[M+K]+ 459.06966 199.0
[M+H-H2O]+ 403.10376 188.5
[M+HCOO]- 465.10470 201.9
[M+CH3COO]- 479.12035 203.8
[M+Na-2H]- 441.08117 193.1
[M]+ 420.10595 200.2
[M]- 420.10705 200.2
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.