CID 2188762

(5z)-2-(4-butoxyphenyl)-5-(2-nitrobenzylidene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C21H18N4O4S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CC=CC=C4[N+](=O)[O-])/SC3=N2
InChI
InChI=1S/C21H18N4O4S/c1-2-3-12-29-16-10-8-14(9-11-16)19-22-21-24(23-19)20(26)18(30-21)13-15-6-4-5-7-17(15)25(27)28/h4-11,13H,2-3,12H2,1H3/b18-13-
InChIKey
MQZKDRSBUZFXPE-AQTBWJFISA-N
Compound name
(5Z)-2-(4-butoxyphenyl)-5-[(2-nitrophenyl)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

422.1049 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11218 196.2
[M+Na]+ 445.09412 211.3
[M+NH4]+ 440.13872 202.3
[M+K]+ 461.06806 207.7
[M-H]- 421.09762 201.4
[M+Na-2H]- 443.07957 203.3
[M]+ 422.10435 200.1
[M]- 422.10545 200.1
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.