CID 5933858

624724-44-3

Structural Information

Molecular Formula
C26H27N3OS2
SMILES
CCCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C26H27N3OS2/c1-2-3-4-5-12-17-28-25(30)23(32-26(28)31)18-21-19-29(22-15-10-7-11-16-22)27-24(21)20-13-8-6-9-14-20/h6-11,13-16,18-19H,2-5,12,17H2,1H3/b23-18-
InChIKey
LIQXXQLMGBFQEH-NKFKGCMQSA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-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

461.15955 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16683 212.3
[M+Na]+ 484.14877 221.3
[M-H]- 460.15227 221.5
[M+NH4]+ 479.19337 222.0
[M+K]+ 500.12271 211.6
[M+H-H2O]+ 444.15681 203.7
[M+HCOO]- 506.15775 221.8
[M+CH3COO]- 520.17340 220.4
[M+Na-2H]- 482.13422 203.6
[M]+ 461.15900 215.8
[M]- 461.16010 215.8
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.