CID 5929907

623935-27-3

Structural Information

Molecular Formula
C30H26FN3O2S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)C5=CC=CC=C5
InChI
InChI=1S/C30H26FN3O2S2/c1-2-3-17-36-26-15-11-22(12-16-26)28-23(20-34(32-28)25-7-5-4-6-8-25)18-27-29(35)33(30(37)38-27)19-21-9-13-24(31)14-10-21/h4-16,18,20H,2-3,17,19H2,1H3/b27-18-
InChIKey
QXWVZFZZGFMWFK-IMRQLAEWSA-N
Compound name
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-fluorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.145 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.15228 230.8
[M+Na]+ 566.13422 240.4
[M-H]- 542.13772 242.0
[M+NH4]+ 561.17882 236.8
[M+K]+ 582.10816 229.8
[M+H-H2O]+ 526.14226 220.6
[M+HCOO]- 588.14320 239.3
[M+CH3COO]- 602.15885 237.7
[M+Na-2H]- 564.11967 221.0
[M]+ 543.14445 234.2
[M]- 543.14555 234.2
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.