CID 16429038

538340-80-6

Structural Information

Molecular Formula
C23H20N4O3S
SMILES
CCCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC)S3)/C1=O
InChI
InChI=1S/C23H20N4O3S/c1-3-13-26-17-8-6-5-7-16(17)18(21(26)28)19-22(29)27-23(31-19)24-20(25-27)14-9-11-15(12-10-14)30-4-2/h5-12H,3-4,13H2,1-2H3/b19-18-
InChIKey
LZJSUFFEQZHNLY-HNENSFHCSA-N
Compound name
(5Z)-2-(4-ethoxyphenyl)-5-(2-oxo-1-propylindol-3-ylidene)-[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

432.1256 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.132876 205.8
[M+Na]+ 455.114818 219.2
[M-H]- 431.118324 215.5
[M+NH4]+ 450.159423 219.1
[M+K]+ 471.088758 212.4
[M+H-H2O]+ 415.122860 198.5
[M+HCOO]- 477.123801 221.8
[M+CH3COO]- 491.139451 216.5
[M+Na-2H]- 453.100266 200.4
[M]+ 432.12505142 215.2
[M]- 432.12614858 215.2
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.