CID 5934424

623935-96-6

Structural Information

Molecular Formula
C26H26ClN3OS2
SMILES
CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C26H26ClN3OS2/c1-2-3-4-5-9-16-29-25(31)23(33-26(29)32)17-20-18-30(22-10-7-6-8-11-22)28-24(20)19-12-14-21(27)15-13-19/h6-8,10-15,17-18H,2-5,9,16H2,1H3/b23-17-
InChIKey
HLPCOQVXJYEDFV-QJOMJCCJSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.12057 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12785 219.3
[M+Na]+ 518.10979 233.6
[M+NH4]+ 513.15439 226.4
[M+K]+ 534.08373 222.6
[M-H]- 494.11329 225.4
[M+Na-2H]- 516.09524 225.5
[M]+ 495.12002 224.3
[M]- 495.12112 224.3
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.