CID 1981452

617694-34-5

Structural Information

Molecular Formula
C22H27N3O4S
SMILES
CCCCCCCCOC1=C(C=C(C=C1)/C=C\2/C(=O)N3C(=NC(=O)C(=N3)C)S2)OC
InChI
InChI=1S/C22H27N3O4S/c1-4-5-6-7-8-9-12-29-17-11-10-16(13-18(17)28-3)14-19-21(27)25-22(30-19)23-20(26)15(2)24-25/h10-11,13-14H,4-9,12H2,1-3H3/b19-14-
InChIKey
LBZCWZZOYILZGY-RGEXLXHISA-N
Compound name
(2Z)-2-[(3-methoxy-4-octoxyphenyl)methylidene]-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17224 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17952 206.2
[M+Na]+ 452.16146 220.5
[M+NH4]+ 447.20606 211.1
[M+K]+ 468.13540 212.0
[M-H]- 428.16496 207.9
[M+Na-2H]- 450.14691 210.4
[M]+ 429.17169 209.1
[M]- 429.17279 209.1
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.