CID 1984182

624724-25-0

Structural Information

Molecular Formula
C28H31N3O2S2
SMILES
CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C28H31N3O2S2/c1-5-6-14-30-27(32)25(35-28(30)34)16-22-17-31(23-10-8-7-9-11-23)29-26(22)21-12-13-24(20(4)15-21)33-18-19(2)3/h7-13,15-17,19H,5-6,14,18H2,1-4H3/b25-16-
InChIKey
YBANCNBAMYPCLN-XYGWBWBKSA-N
Compound name
(5Z)-3-butyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

505.18576 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.19304 223.5
[M+Na]+ 528.17498 236.1
[M+NH4]+ 523.21958 229.5
[M+K]+ 544.14892 227.2
[M-H]- 504.17848 229.0
[M+Na-2H]- 526.16043 228.7
[M]+ 505.18521 227.8
[M]- 505.18631 227.8
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.