CID 3072098

Brn 4887444

Structural Information

Molecular Formula
C20H19N3O4S
SMILES
COC1=CC=C(C=C1)C2=CSC3=NC(=NN23)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C20H19N3O4S/c1-24-14-7-5-12(6-8-14)15-11-28-20-21-19(22-23(15)20)13-9-16(25-2)18(27-4)17(10-13)26-3/h5-11H,1-4H3
InChIKey
FBAACQZYUBAHQX-UHFFFAOYSA-N
Compound name
6-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.10962 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11690 192.8
[M+Na]+ 420.09884 205.4
[M-H]- 396.10234 202.3
[M+NH4]+ 415.14344 205.9
[M+K]+ 436.07278 201.0
[M+H-H2O]+ 380.10688 184.4
[M+HCOO]- 442.10782 211.4
[M+CH3COO]- 456.12347 204.6
[M+Na-2H]- 418.08429 191.5
[M]+ 397.10907 205.1
[M]- 397.11017 205.1
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.