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 220.5
[M+Na]+ 518.10979 230.6
[M-H]- 494.11329 229.9
[M+NH4]+ 513.15439 229.9
[M+K]+ 534.08373 220.0
[M+H-H2O]+ 478.11783 212.2
[M+HCOO]- 540.11877 225.2
[M+CH3COO]- 554.13442 228.3
[M+Na-2H]- 516.09524 210.6
[M]+ 495.12002 226.2
[M]- 495.12112 226.2
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.