CID 1887396

(5e)-2-(4-butoxyphenyl)-5-(2h-chromen-3-ylmethylene)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C24H21N3O3S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC5=CC=CC=C5OC4)/SC3=N2
InChI
InChI=1S/C24H21N3O3S/c1-2-3-12-29-19-10-8-17(9-11-19)22-25-24-27(26-22)23(28)21(31-24)14-16-13-18-6-4-5-7-20(18)30-15-16/h4-11,13-14H,2-3,12,15H2,1H3/b21-14+
InChIKey
BLVGWRPNTJBBHA-KGENOOAVSA-N
Compound name
(5E)-2-(4-butoxyphenyl)-5-(2H-chromen-3-ylmethylidene)-[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

431.13037 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.13765 203.5
[M+Na]+ 454.11959 215.2
[M-H]- 430.12309 213.3
[M+NH4]+ 449.16419 214.5
[M+K]+ 470.09353 208.9
[M+H-H2O]+ 414.12763 194.9
[M+HCOO]- 476.12857 218.5
[M+CH3COO]- 490.14422 213.7
[M+Na-2H]- 452.10504 202.4
[M]+ 431.12982 211.8
[M]- 431.13092 211.8
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.