CID 16429455

623933-05-1

Structural Information

Molecular Formula
C28H31N3O2S2
SMILES
CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)OCCC(C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C28H31N3O2S2/c1-5-20(4)31-27(32)25(35-28(31)34)17-22-18-30(23-9-7-6-8-10-23)29-26(22)21-11-13-24(14-12-21)33-16-15-19(2)3/h6-14,17-20H,5,15-16H2,1-4H3/b25-17-
InChIKey
XLDCWXNKWRQCFP-UQQQWYQISA-N
Compound name
(5Z)-3-butan-2-yl-5-[[3-[4-(3-methylbutoxy)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

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.19304 221.2
[M+Na]+ 528.17498 233.0
[M+NH4]+ 523.21958 227.0
[M+K]+ 544.14892 224.9
[M-H]- 504.17848 226.4
[M+Na-2H]- 526.16043 226.5
[M]+ 505.18521 225.2
[M]- 505.18631 225.2
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.