CID 5942901

623940-54-5

Structural Information

Molecular Formula
C31H28FN3O2S2
SMILES
CCCCOC1=C(C=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)C
InChI
InChI=1S/C31H28FN3O2S2/c1-3-4-16-37-27-15-12-23(17-21(27)2)29-24(20-35(33-29)26-8-6-5-7-9-26)18-28-30(36)34(31(38)39-28)19-22-10-13-25(32)14-11-22/h5-15,17-18,20H,3-4,16,19H2,1-2H3/b28-18-
InChIKey
GHHZNCCVHMXVES-VEILYXNESA-N
Compound name
(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-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

557.1607 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16798 235.8
[M+Na]+ 580.14992 250.1
[M+NH4]+ 575.19452 241.6
[M+K]+ 596.12386 239.7
[M-H]- 556.15342 242.5
[M+Na-2H]- 578.13537 243.1
[M]+ 557.16015 240.7
[M]- 557.16125 240.7
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.