CID 16429022

538340-78-2

Structural Information

Molecular Formula
C22H18N4O3S
SMILES
CCN1C2=CC=CC=C2/C(=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OCC)S3)/C1=O
InChI
InChI=1S/C22H18N4O3S/c1-3-25-16-8-6-5-7-15(16)17(20(25)27)18-21(28)26-22(30-18)23-19(24-26)13-9-11-14(12-10-13)29-4-2/h5-12H,3-4H2,1-2H3/b18-17-
InChIKey
CMTDEJRTNPVOQZ-ZCXUNETKSA-N
Compound name
(5Z)-2-(4-ethoxyphenyl)-5-(1-ethyl-2-oxoindol-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

418.10995 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.117226 201.6
[M+Na]+ 441.099168 215.6
[M-H]- 417.102674 211.5
[M+NH4]+ 436.143773 215.5
[M+K]+ 457.073108 208.9
[M+H-H2O]+ 401.107210 194.6
[M+HCOO]- 463.108151 218.0
[M+CH3COO]- 477.123801 212.8
[M+Na-2H]- 439.084616 196.7
[M]+ 418.10940142 210.8
[M]- 418.11049858 210.8
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.