CID 5915526

623936-29-8

Structural Information

Molecular Formula
C27H26FN3O3S2
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4CCCO4)C5=CC=CC=C5)F
InChI
InChI=1S/C27H26FN3O3S2/c1-2-12-34-23-11-10-18(14-22(23)28)25-19(16-31(29-25)20-7-4-3-5-8-20)15-24-26(32)30(27(35)36-24)17-21-9-6-13-33-21/h3-5,7-8,10-11,14-16,21H,2,6,9,12-13,17H2,1H3/b24-15-
InChIKey
KDQMORGJZYTJGM-IWIPYMOSSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.13995 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.14723 223.8
[M+Na]+ 546.12917 233.1
[M-H]- 522.13267 236.4
[M+NH4]+ 541.17377 231.6
[M+K]+ 562.10311 226.3
[M+H-H2O]+ 506.13721 216.8
[M+HCOO]- 568.13815 231.6
[M+CH3COO]- 582.15380 231.6
[M+Na-2H]- 544.11462 211.4
[M]+ 523.13940 227.2
[M]- 523.14050 227.2
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.