CID 3003870

9zkb8dv41o

Structural Information

Molecular Formula
C20H22N4O4S2
SMILES
COC1=C(C=C(C=C1)C2NC(=S)N3N2C(=S)NC3C4=CC(=C(C=C4)OC)OC)OC
InChI
InChI=1S/C20H22N4O4S2/c1-25-13-7-5-11(9-15(13)27-3)17-21-19(29)24-18(22-20(30)23(17)24)12-6-8-14(26-2)16(10-12)28-4/h5-10,17-18H,1-4H3,(H,21,29)(H,22,30)
InChIKey
IFSLBHIBVNZLNQ-UHFFFAOYSA-N
Compound name
1,5-bis(3,4-dimethoxyphenyl)-1,2,5,6-tetrahydro-[1,2,4]triazolo[1,2-a][1,2,4]triazole-3,7-dithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

446.10825 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11553 202.7
[M+Na]+ 469.09747 212.8
[M-H]- 445.10097 206.8
[M+NH4]+ 464.14207 211.7
[M+K]+ 485.07141 205.5
[M+H-H2O]+ 429.10551 197.0
[M+HCOO]- 491.10645 207.1
[M+CH3COO]- 505.12210 210.5
[M+Na-2H]- 467.08292 195.5
[M]+ 446.10770 207.6
[M]- 446.10880 207.6
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.