CID 16429023

538340-86-2

Structural Information

Molecular Formula
C24H22N4O3S
SMILES
CCCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC)S3)/C1=O
InChI
InChI=1S/C24H22N4O3S/c1-3-5-14-27-18-9-7-6-8-17(18)19(22(27)29)20-23(30)28-24(32-20)25-21(26-28)15-10-12-16(13-11-15)31-4-2/h6-13H,3-5,14H2,1-2H3/b20-19-
InChIKey
IIZGGICOTGLLPY-VXPUYCOJSA-N
Compound name
(5Z)-5-(1-butyl-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[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

446.14127 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14855 208.4
[M+Na]+ 469.13049 223.0
[M+NH4]+ 464.17509 214.7
[M+K]+ 485.10443 218.3
[M-H]- 445.13399 212.1
[M+Na-2H]- 467.11594 213.0
[M]+ 446.14072 212.0
[M]- 446.14182 212.0
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.