CID 13436894

Brn 5187857

Structural Information

Molecular Formula
C23H20N4O3S3
SMILES
CCOC1=CC=CC=C1NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4)C
InChI
InChI=1S/C23H20N4O3S3/c1-3-30-18-12-8-7-11-17(18)24-22(31)27-15(2)13-20(28)25(27)14-19-21(29)26(23(32)33-19)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3,(H,24,31)/b19-14-
InChIKey
MPMDMKKDRXLAFC-RGEXLXHISA-N
Compound name
N-(2-ethoxyphenyl)-5-methyl-3-oxo-2-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.06976 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.07704 212.9
[M+Na]+ 519.05898 223.8
[M+NH4]+ 514.10358 218.1
[M+K]+ 535.03292 215.1
[M-H]- 495.06248 217.7
[M+Na-2H]- 517.04443 217.6
[M]+ 496.06921 216.9
[M]- 496.07031 216.9
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.