CID 1978329

617694-37-8

Structural Information

Molecular Formula
C23H21N3O4S
SMILES
CCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2)OCC
InChI
InChI=1S/C23H21N3O4S/c1-3-12-30-17-11-10-15(13-18(17)29-4-2)14-19-22(28)26-23(31-19)24-21(27)20(25-26)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3/b19-14-
InChIKey
VYLSZUNHMIBHHM-RGEXLXHISA-N
Compound name
(2Z)-2-[(3-ethoxy-4-propoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

435.12527 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.132546 205.1
[M+Na]+ 458.114488 217.1
[M-H]- 434.117994 213.4
[M+NH4]+ 453.159093 214.3
[M+K]+ 474.088428 209.5
[M+H-H2O]+ 418.122530 194.7
[M+HCOO]- 480.123471 221.9
[M+CH3COO]- 494.139121 215.1
[M+Na-2H]- 456.099936 205.0
[M]+ 435.12472142 214.8
[M]- 435.12581858 214.8
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

No patent data available for this compound.