CID 3408918

Dtxsid401114232

Structural Information

Molecular Formula
C26H27N3OS2
SMILES
CCCCN1C(=O)C(=CC2=CC(=NN2C3=CC=CC=C3)C4=C(C=C(C=C4C)C)C)SC1=S
InChI
InChI=1S/C26H27N3OS2/c1-5-6-12-28-25(30)23(32-26(28)31)16-21-15-22(24-18(3)13-17(2)14-19(24)4)27-29(21)20-10-8-7-9-11-20/h7-11,13-16H,5-6,12H2,1-4H3
InChIKey
ONXVDINCRSQJNB-UHFFFAOYSA-N
Compound name
3-butyl-5-[[2-phenyl-5-(2,4,6-trimethylphenyl)pyrazol-3-yl]methylidene]-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

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.16683 212.9
[M+Na]+ 484.14877 224.1
[M-H]- 460.15227 223.1
[M+NH4]+ 479.19337 223.3
[M+K]+ 500.12271 214.2
[M+H-H2O]+ 444.15681 205.1
[M+HCOO]- 506.15775 222.1
[M+CH3COO]- 520.17340 221.8
[M+Na-2H]- 482.13422 202.3
[M]+ 461.15900 217.7
[M]- 461.16010 217.7
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.