CID 378705

Nsc661810

Structural Information

Molecular Formula
C21H18N4O2S3
SMILES
CC1=NC2=C(C(=N1)SCC(=O)NC3=CC=C(C=C3)OC)SC(=S)N2C4=CC=CC=C4
InChI
InChI=1S/C21H18N4O2S3/c1-13-22-19-18(30-21(28)25(19)15-6-4-3-5-7-15)20(23-13)29-12-17(26)24-14-8-10-16(27-2)11-9-14/h3-11H,12H2,1-2H3,(H,24,26)
InChIKey
FNWBMWVOKIHILT-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.0592 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.06648 199.6
[M+Na]+ 477.04842 211.4
[M-H]- 453.05192 206.3
[M+NH4]+ 472.09302 208.5
[M+K]+ 493.02236 201.1
[M+H-H2O]+ 437.05646 192.4
[M+HCOO]- 499.05740 206.4
[M+CH3COO]- 513.07305 208.2
[M+Na-2H]- 475.03387 200.5
[M]+ 454.05865 205.7
[M]- 454.05975 205.7
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.