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

14
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

literature stripe

Patent stripe

patents stripe