CID 16429031

623935-76-2

Structural Information

Molecular Formula
C29H33N3O3S2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C29H33N3O3S2/c1-4-5-6-7-8-12-17-31-28(33)26(37-29(31)36)19-22-20-32(23-13-10-9-11-14-23)30-27(22)21-15-16-24(34-2)25(18-21)35-3/h9-11,13-16,18-20H,4-8,12,17H2,1-3H3/b26-19-
InChIKey
MMBXNTCQCWNKHX-XHPQRKPJSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.19635 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.20363 230.7
[M+Na]+ 558.18557 238.7
[M-H]- 534.18907 239.8
[M+NH4]+ 553.23017 237.4
[M+K]+ 574.15951 229.7
[M+H-H2O]+ 518.19361 221.9
[M+HCOO]- 580.19455 239.2
[M+CH3COO]- 594.21020 244.5
[M+Na-2H]- 556.17102 220.2
[M]+ 535.19580 238.3
[M]- 535.19690 238.3
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.