CID 5907865

623936-03-8

Structural Information

Molecular Formula
C25H22FN3O2S2
SMILES
CC1=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/C25H22FN3O2S2/c1-16-9-10-17(12-21(16)26)23-18(14-29(27-23)19-6-3-2-4-7-19)13-22-24(30)28(25(32)33-22)15-20-8-5-11-31-20/h2-4,6-7,9-10,12-14,20H,5,8,11,15H2,1H3/b22-13-
InChIKey
DBRPLEOUUHVMMI-XKZIYDEJSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-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

479.11374 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12102 213.3
[M+Na]+ 502.10296 225.4
[M+NH4]+ 497.14756 219.7
[M+K]+ 518.07690 219.1
[M-H]- 478.10646 220.2
[M+Na-2H]- 500.08841 218.4
[M]+ 479.11319 217.8
[M]- 479.11429 217.8
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.