CID 378706

Nsc661811

Structural Information

Molecular Formula
C21H18N4OS3
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NC(=NC3=C2SC(=S)N3C4=CC=CC=C4)C
InChI
InChI=1S/C21H18N4OS3/c1-13-8-10-15(11-9-13)24-17(26)12-28-20-18-19(22-14(2)23-20)25(21(27)29-18)16-6-4-3-5-7-16/h3-11H,12H2,1-2H3,(H,24,26)
InChIKey
XMOZBELGYYTMOY-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-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

438.06427 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.07155 196.2
[M+Na]+ 461.05349 208.5
[M-H]- 437.05699 203.0
[M+NH4]+ 456.09809 206.0
[M+K]+ 477.02743 197.6
[M+H-H2O]+ 421.06153 189.2
[M+HCOO]- 483.06247 202.9
[M+CH3COO]- 497.07812 205.1
[M+Na-2H]- 459.03894 196.7
[M]+ 438.06372 201.2
[M]- 438.06482 201.2
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.