CID 2190843

606962-17-8

Structural Information

Molecular Formula
C22H21N3O2S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=C(C=C4)SC)/SC3=N2
InChI
InChI=1S/C22H21N3O2S2/c1-3-4-13-27-17-9-7-16(8-10-17)20-23-22-25(24-20)21(26)19(29-22)14-15-5-11-18(28-2)12-6-15/h5-12,14H,3-4,13H2,1-2H3/b19-14+
InChIKey
JQCXJAJUASFIDE-XMHGGMMESA-N
Compound name
(5E)-2-(4-butoxyphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1075 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11478 200.2
[M+Na]+ 446.09672 213.4
[M-H]- 422.10022 208.9
[M+NH4]+ 441.14132 213.1
[M+K]+ 462.07066 205.1
[M+H-H2O]+ 406.10476 193.0
[M+HCOO]- 468.10570 213.5
[M+CH3COO]- 482.12135 210.9
[M+Na-2H]- 444.08217 196.9
[M]+ 423.10695 209.9
[M]- 423.10805 209.9
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.