CID 24844196

Brn 5166191

Structural Information

Molecular Formula
C21H18N4O2S3
SMILES
CC1=CC(=O)N(N1C(=S)NC2=CC=CC=C2)/C=C\3/CN(C(=S)S3)C4=CCC(=O)C=C4
InChI
InChI=1S/C21H18N4O2S3/c1-14-11-19(27)24(25(14)20(28)22-15-5-3-2-4-6-15)13-18-12-23(21(29)30-18)16-7-9-17(26)10-8-16/h2-9,11,13H,10,12H2,1H3,(H,22,28)/b18-13-
InChIKey
BSXLVGKLDTXPTO-AQTBWJFISA-N
Compound name
5-methyl-3-oxo-2-[(Z)-[3-(4-oxocyclohexa-1,5-dien-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-N-phenylpyrazole-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0592 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06648 206.2
[M+Na]+ 477.04842 216.3
[M-H]- 453.05192 215.1
[M+NH4]+ 472.09302 215.9
[M+K]+ 493.02236 206.2
[M+H-H2O]+ 437.05646 200.1
[M+HCOO]- 499.05740 210.8
[M+CH3COO]- 513.07305 214.0
[M+Na-2H]- 475.03387 199.1
[M]+ 454.05865 205.9
[M]- 454.05975 205.9
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.