CID 5848446

623935-66-0

Structural Information

Molecular Formula
C27H27N3O3S2
SMILES
COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCCC4)C5=CC=CC=C5)OC
InChI
InChI=1S/C27H27N3O3S2/c1-32-22-14-13-18(15-23(22)33-2)25-19(17-29(28-25)20-9-5-3-6-10-20)16-24-26(31)30(27(34)35-24)21-11-7-4-8-12-21/h3,5-6,9-10,13-17,21H,4,7-8,11-12H2,1-2H3/b24-16-
InChIKey
QNHHUFWSJALLJJ-JLPGSUDCSA-N
Compound name
(5Z)-3-cyclohexyl-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.14938 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.15666 217.7
[M+Na]+ 528.13860 230.6
[M+NH4]+ 523.18320 224.4
[M+K]+ 544.11254 222.1
[M-H]- 504.14210 225.1
[M+Na-2H]- 526.12405 224.7
[M]+ 505.14883 222.5
[M]- 505.14993 222.5
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.