CID 16429047

623936-13-0

Structural Information

Molecular Formula
C22H18FN3OS2
SMILES
CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)C)F)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C22H18FN3OS2/c1-3-25-21(27)19(29-22(25)28)12-16-13-26(17-7-5-4-6-8-17)24-20(16)15-10-9-14(2)18(23)11-15/h4-13H,3H2,1-2H3/b19-12-
InChIKey
WAAQORLUKJWQFS-UNOMPAQXSA-N
Compound name
(5Z)-3-ethyl-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.08752 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.09480 199.4
[M+Na]+ 446.07674 211.8
[M-H]- 422.08024 208.7
[M+NH4]+ 441.12134 211.1
[M+K]+ 462.05068 202.2
[M+H-H2O]+ 406.08478 191.1
[M+HCOO]- 468.08572 209.0
[M+CH3COO]- 482.10137 209.2
[M+Na-2H]- 444.06219 190.6
[M]+ 423.08697 201.8
[M]- 423.08807 201.8
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.