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]+ 432.137646 203.5
[M+Na]+ 454.119588 215.2
[M-H]- 430.123094 213.3
[M+NH4]+ 449.164193 214.5
[M+K]+ 470.093528 208.9
[M+H-H2O]+ 414.127630 194.9
[M+HCOO]- 476.128571 218.5
[M+CH3COO]- 490.144221 213.7
[M+Na-2H]- 452.105036 202.4
[M]+ 431.12982142 211.8
[M]- 431.13091858 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.