CID 98794

23514-98-9

Structural Information

Molecular Formula
C23H30N2O4S2
SMILES
COC1=C(C=C(C=C1)CCN2CN(C(=S)SC2)CCC3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C23H30N2O4S2/c1-26-19-7-5-17(13-21(19)28-3)9-11-24-15-25(23(30)31-16-24)12-10-18-6-8-20(27-2)22(14-18)29-4/h5-8,13-14H,9-12,15-16H2,1-4H3
InChIKey
UKOMXNJCDWIWSI-UHFFFAOYSA-N
Compound name
3,5-bis[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-thiadiazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

462.1647 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.17198 206.9
[M+Na]+ 485.15392 212.5
[M-H]- 461.15742 212.4
[M+NH4]+ 480.19852 213.5
[M+K]+ 501.12786 205.9
[M+H-H2O]+ 445.16196 196.6
[M+HCOO]- 507.16290 213.3
[M+CH3COO]- 521.17855 232.7
[M+Na-2H]- 483.13937 202.6
[M]+ 462.16415 213.2
[M]- 462.16525 213.2
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

No patent data available for this compound.