CID 3053073

Brn 0711464

Structural Information

Molecular Formula
C20H21N3O4S
SMILES
COC1=C(C=C(C=C1)C2=C(N=NC(=N2)SC)C3=CC(=C(C=C3)OC)OC)OC
InChI
InChI=1S/C20H21N3O4S/c1-24-14-8-6-12(10-16(14)26-3)18-19(22-23-20(21-18)28-5)13-7-9-15(25-2)17(11-13)27-4/h6-11H,1-5H3
InChIKey
NWTTWOYCQUPIDT-UHFFFAOYSA-N
Compound name
5,6-bis(3,4-dimethoxyphenyl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

399.12527 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13255 195.9
[M+Na]+ 422.11449 212.5
[M+NH4]+ 417.15909 202.1
[M+K]+ 438.08843 202.8
[M-H]- 398.11799 200.7
[M+Na-2H]- 420.09994 204.7
[M]+ 399.12472 200.3
[M]- 399.12582 200.3
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

patents stripe