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]+ 419.11723 201.6
[M+Na]+ 441.09917 215.6
[M-H]- 417.10267 211.5
[M+NH4]+ 436.14377 215.5
[M+K]+ 457.07311 208.9
[M+H-H2O]+ 401.10721 194.6
[M+HCOO]- 463.10815 218.0
[M+CH3COO]- 477.12380 212.8
[M+Na-2H]- 439.08462 196.7
[M]+ 418.10940 210.8
[M]- 418.11050 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.