CID 9554244

Brn 4942075

Structural Information

Molecular Formula
C21H23N3O3S
SMILES
CC1=CC=CC=C1/C=N/N=C/2\N(C(=O)CS2)CCC3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C21H23N3O3S/c1-15-6-4-5-7-17(15)13-22-23-21-24(20(25)14-28-21)11-10-16-8-9-18(26-2)19(12-16)27-3/h4-9,12-13H,10-11,14H2,1-3H3/b22-13+,23-21+
InChIKey
VEQDEKQWGMLRPY-OSWVXBLQSA-N
Compound name
(2E)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(E)-(2-methylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.14603 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.15331 195.7
[M+Na]+ 420.13525 203.0
[M-H]- 396.13875 206.9
[M+NH4]+ 415.17985 208.8
[M+K]+ 436.10919 198.0
[M+H-H2O]+ 380.14329 185.7
[M+HCOO]- 442.14423 216.8
[M+CH3COO]- 456.15988 228.7
[M+Na-2H]- 418.12070 194.1
[M]+ 397.14548 201.6
[M]- 397.14658 201.6
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.