CID 1979950

617695-14-4

Structural Information

Molecular Formula
C23H21N3O3S
SMILES
CCCCCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=O)C(=N3)C4=CC=CC=C4)S2
InChI
InChI=1S/C23H21N3O3S/c1-2-3-9-14-29-18-13-8-7-12-17(18)15-19-22(28)26-23(30-19)24-21(27)20(25-26)16-10-5-4-6-11-16/h4-8,10-13,15H,2-3,9,14H2,1H3/b19-15+
InChIKey
FIDRKTKKNJLITD-XDJHFCHBSA-N
Compound name
(2E)-2-[(2-pentoxyphenyl)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

0
References

0
Patents

419.13037 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13765 201.7
[M+Na]+ 442.11959 213.3
[M-H]- 418.12309 209.6
[M+NH4]+ 437.16419 211.4
[M+K]+ 458.09353 204.9
[M+H-H2O]+ 402.12763 191.2
[M+HCOO]- 464.12857 218.4
[M+CH3COO]- 478.14422 211.6
[M+Na-2H]- 440.10504 202.0
[M]+ 419.12982 209.6
[M]- 419.13092 209.6
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.