CID 300469

Nsc174937

Structural Information

Molecular Formula
C20H22N4O6
SMILES
COC1=C(C=C(C=C1)C2NC(=O)N3N2C(=O)NC3C4=CC(=C(C=C4)OC)OC)OC
InChI
InChI=1S/C20H22N4O6/c1-27-13-7-5-11(9-15(13)29-3)17-21-19(25)24-18(22-20(26)23(17)24)12-6-8-14(28-2)16(10-12)30-4/h5-10,17-18H,1-4H3,(H,21,25)(H,22,26)
InChIKey
CAJLUZHJUSFIBR-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-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.15393 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.16121 197.1
[M+Na]+ 437.14315 205.5
[M-H]- 413.14665 201.5
[M+NH4]+ 432.18775 205.4
[M+K]+ 453.11709 200.9
[M+H-H2O]+ 397.15119 187.8
[M+HCOO]- 459.15213 210.5
[M+CH3COO]- 473.16778 222.2
[M+Na-2H]- 435.12860 192.6
[M]+ 414.15338 200.4
[M]- 414.15448 200.4
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.