CID 16429240

624724-11-4

Structural Information

Molecular Formula
C36H47N3O2S2
SMILES
CCCCCCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCCCC)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C36H47N3O2S2/c1-4-6-8-9-10-11-12-13-14-18-23-38-35(40)33(43-36(38)42)26-30-27-39(31-19-16-15-17-20-31)37-34(30)29-21-22-32(28(3)25-29)41-24-7-5-2/h15-17,19-22,25-27H,4-14,18,23-24H2,1-3H3/b33-26-
InChIKey
LHWYSZMRBKQNGV-MKFPQRGTSA-N
Compound name
(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-dodecyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.311 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.31828 253.3
[M+Na]+ 640.30022 258.4
[M-H]- 616.30372 261.0
[M+NH4]+ 635.34482 256.8
[M+K]+ 656.27416 247.5
[M+H-H2O]+ 600.30826 243.3
[M+HCOO]- 662.30920 259.4
[M+CH3COO]- 676.32485 261.6
[M+Na-2H]- 638.28567 239.7
[M]+ 617.31045 261.7
[M]- 617.31155 261.7
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.