CID 2060655

623936-10-7

Structural Information

Molecular Formula
C21H16FN3OS2
SMILES
CC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C)C4=CC=CC=C4)F
InChI
InChI=1S/C21H16FN3OS2/c1-13-8-9-14(10-17(13)22)19-15(11-18-20(26)24(2)21(27)28-18)12-25(23-19)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-11-
InChIKey
FZHDZNVIKWRCPL-WQRHYEAKSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.07187 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.07915 195.5
[M+Na]+ 432.06109 208.3
[M-H]- 408.06459 204.9
[M+NH4]+ 427.10569 207.8
[M+K]+ 448.03503 199.0
[M+H-H2O]+ 392.06913 187.4
[M+HCOO]- 454.07007 205.4
[M+CH3COO]- 468.08572 205.7
[M+Na-2H]- 430.04654 187.1
[M]+ 409.07132 197.6
[M]- 409.07242 197.6
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.