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 209.9
[M+Na]+ 469.13049 222.8
[M-H]- 445.13399 219.4
[M+NH4]+ 464.17509 222.6
[M+K]+ 485.10443 215.8
[M+H-H2O]+ 429.13853 202.5
[M+HCOO]- 491.13947 225.5
[M+CH3COO]- 505.15512 220.2
[M+Na-2H]- 467.11594 204.1
[M]+ 446.14072 219.6
[M]- 446.14182 219.6
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.