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]+ 420.137646 201.7
[M+Na]+ 442.119588 213.3
[M-H]- 418.123094 209.6
[M+NH4]+ 437.164193 211.4
[M+K]+ 458.093528 204.9
[M+H-H2O]+ 402.127630 191.2
[M+HCOO]- 464.128571 218.4
[M+CH3COO]- 478.144221 211.6
[M+Na-2H]- 440.105036 202.0
[M]+ 419.12982142 209.6
[M]- 419.13091858 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.