CID 16429184

624724-58-9

Structural Information

Molecular Formula
C28H30ClN3O2S2
SMILES
CCCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C28H30ClN3O2S2/c1-3-4-5-6-7-11-16-31-27(33)25(36-28(31)35)18-21-19-32(22-12-9-8-10-13-22)30-26(21)20-14-15-24(34-2)23(29)17-20/h8-10,12-15,17-19H,3-7,11,16H2,1-2H3/b25-18-
InChIKey
YOVGVDBIPUMHER-BWAHOGKJSA-N
Compound name
(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-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

539.1468 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.15408 231.4
[M+Na]+ 562.13602 240.7
[M-H]- 538.13952 240.7
[M+NH4]+ 557.18062 239.0
[M+K]+ 578.10996 230.4
[M+H-H2O]+ 522.14406 223.0
[M+HCOO]- 584.14500 235.5
[M+CH3COO]- 598.16065 238.3
[M+Na-2H]- 560.12147 220.4
[M]+ 539.14625 239.3
[M]- 539.14735 239.3
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.