CID 16429053

623936-39-0

Structural Information

Molecular Formula
C29H33N3O2S2
SMILES
CCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=C(C(=CC=C3)OCC(C)C)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C29H33N3O2S2/c1-5-6-10-16-31-28(33)26(36-29(31)35)17-22-18-32(23-12-8-7-9-13-23)30-27(22)24-14-11-15-25(21(24)4)34-19-20(2)3/h7-9,11-15,17-18,20H,5-6,10,16,19H2,1-4H3/b26-17-
InChIKey
SALLAUACHUVBCC-ONUIUJJFSA-N
Compound name
(5Z)-5-[[3-[2-methyl-3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.2014 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.20868 227.5
[M+Na]+ 542.19062 239.8
[M+NH4]+ 537.23522 233.2
[M+K]+ 558.16456 230.8
[M-H]- 518.19412 232.9
[M+Na-2H]- 540.17607 232.4
[M]+ 519.20085 231.7
[M]- 519.20195 231.7
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.