CID 378703

Nsc661808

Structural Information

Molecular Formula
C22H18N4O2S3
SMILES
CC1=NC2=C(C(=N1)SCC(=O)NC3=CC=C(C=C3)C(=O)C)SC(=S)N2C4=CC=CC=C4
InChI
InChI=1S/C22H18N4O2S3/c1-13(27)15-8-10-16(11-9-15)25-18(28)12-30-21-19-20(23-14(2)24-21)26(22(29)31-19)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3,(H,25,28)
InChIKey
USPZUWKJEBBIEV-UHFFFAOYSA-N
Compound name
N-(4-acetylphenyl)-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

466.0592 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.06648 203.6
[M+Na]+ 489.04842 214.6
[M-H]- 465.05192 210.2
[M+NH4]+ 484.09302 211.7
[M+K]+ 505.02236 204.2
[M+H-H2O]+ 449.05646 196.4
[M+HCOO]- 511.05740 209.1
[M+CH3COO]- 525.07305 211.6
[M+Na-2H]- 487.03387 203.4
[M]+ 466.05865 208.9
[M]- 466.05975 208.9
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.