CID 5932905

624724-04-5

Structural Information

Molecular Formula
C28H22ClN3O2S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=CC=C4)C5=CC=CC=C5)Cl
InChI
InChI=1S/C28H22ClN3O2S2/c1-34-24-13-12-20(16-23(24)29)26-21(18-32(30-26)22-10-6-3-7-11-22)17-25-27(33)31(28(35)36-25)15-14-19-8-4-2-5-9-19/h2-13,16-18H,14-15H2,1H3/b25-17-
InChIKey
GCUANIXSPAMCRL-UQQQWYQISA-N
Compound name
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.08417 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.09145 224.6
[M+Na]+ 554.07339 241.3
[M+NH4]+ 549.11799 232.0
[M+K]+ 570.04733 230.2
[M-H]- 530.07689 233.1
[M+Na-2H]- 552.05884 233.8
[M]+ 531.08362 230.7
[M]- 531.08472 230.7
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.