CID 13436895

Brn 5183294

Structural Information

Molecular Formula
C23H20N4O3S3
SMILES
CCOC1=CC=C(C=C1)NC(=S)N2C(=CC(=O)N2/C=C\3/C(=O)N(C(=S)S3)C4=CC=CC=C4)C
InChI
InChI=1S/C23H20N4O3S3/c1-3-30-18-11-9-16(10-12-18)24-22(31)27-15(2)13-20(28)25(27)14-19-21(29)26(23(32)33-19)17-7-5-4-6-8-17/h4-14H,3H2,1-2H3,(H,24,31)/b19-14-
InChIKey
ASWMVZITLTYXGD-RGEXLXHISA-N
Compound name
N-(4-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 216.3
[M+Na]+ 519.05898 226.5
[M-H]- 495.06248 225.5
[M+NH4]+ 514.10358 224.4
[M+K]+ 535.03292 216.4
[M+H-H2O]+ 479.06702 210.0
[M+HCOO]- 541.06796 221.7
[M+CH3COO]- 555.08361 223.7
[M+Na-2H]- 517.04443 209.1
[M]+ 496.06921 219.3
[M]- 496.07031 219.3
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.