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 194.9
[M+Na]+ 422.11449 205.0
[M-H]- 398.11799 201.6
[M+NH4]+ 417.15909 202.7
[M+K]+ 438.08843 199.8
[M+H-H2O]+ 382.12253 183.6
[M+HCOO]- 444.12347 210.1
[M+CH3COO]- 458.13912 222.6
[M+Na-2H]- 420.09994 195.3
[M]+ 399.12472 204.5
[M]- 399.12582 204.5
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