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]+ 433.13288 205.8
[M+Na]+ 455.11482 219.2
[M-H]- 431.11832 215.5
[M+NH4]+ 450.15942 219.1
[M+K]+ 471.08876 212.4
[M+H-H2O]+ 415.12286 198.5
[M+HCOO]- 477.12380 221.8
[M+CH3COO]- 491.13945 216.5
[M+Na-2H]- 453.10027 200.4
[M]+ 432.12505 215.2
[M]- 432.12615 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.