CID 1924867

(5z)-2-imino-5-{[1-phenyl-3-(4-propoxyphenyl)-1h-pyrazol-4-yl]methylene}-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C22H20N4O2S
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N=C(S3)N)C4=CC=CC=C4
InChI
InChI=1S/C22H20N4O2S/c1-2-12-28-18-10-8-15(9-11-18)20-16(13-19-21(27)24-22(23)29-19)14-26(25-20)17-6-4-3-5-7-17/h3-11,13-14H,2,12H2,1H3,(H2,23,24,27)/b19-13-
InChIKey
HWVRBHBCKZIHJD-UYRXBGFRSA-N
Compound name
(5Z)-2-amino-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

404.1307 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.137976 196.9
[M+Na]+ 427.119918 206.2
[M-H]- 403.123424 206.9
[M+NH4]+ 422.164523 207.5
[M+K]+ 443.093858 198.7
[M+H-H2O]+ 387.127960 187.2
[M+HCOO]- 449.128901 214.1
[M+CH3COO]- 463.144551 206.7
[M+Na-2H]- 425.105366 192.5
[M]+ 404.13015142 199.6
[M]- 404.13124858 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.