CID 13436901

Brn 5191561

Structural Information

Molecular Formula
C23H19ClN4O3S3
SMILES
CCOC1=CC=CC=C1NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C23H19ClN4O3S3/c1-3-31-18-7-5-4-6-17(18)25-22(32)28-14(2)12-20(29)26(28)13-19-21(30)27(23(33)34-19)16-10-8-15(24)9-11-16/h4-13H,3H2,1-2H3,(H,25,32)/b19-13-
InChIKey
DLWMFZZTIYVAMI-UYRXBGFRSA-N
Compound name
2-[(Z)-[3-(4-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-(2-ethoxyphenyl)-5-methyl-3-oxopyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.03076 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.03804 221.6
[M+Na]+ 553.01998 233.5
[M+NH4]+ 548.06458 226.9
[M+K]+ 568.99392 223.9
[M-H]- 529.02348 226.5
[M+Na-2H]- 551.00543 225.9
[M]+ 530.03021 226.0
[M]- 530.03131 226.0
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.