CID 2139075

623936-02-7

Structural Information

Molecular Formula
C20H14ClN3OS2
SMILES
CN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C20H14ClN3OS2/c1-23-19(25)17(27-20(23)26)11-14-12-24(16-5-3-2-4-6-16)22-18(14)13-7-9-15(21)10-8-13/h2-12H,1H3/b17-11-
InChIKey
MIDDMNCOLZMMQG-BOPFTXTBSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-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

2
Patents

411.02667 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.03395 194.9
[M+Na]+ 434.01589 210.5
[M+NH4]+ 429.06049 203.1
[M+K]+ 449.98983 200.7
[M-H]- 410.01939 201.3
[M+Na-2H]- 432.00134 202.5
[M]+ 411.02612 200.2
[M]- 411.02722 200.2
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

patents stripe