CID 378702

Nsc661807

Structural Information

Molecular Formula
C20H16N4OS3
SMILES
CC1=NC2=C(C(=N1)SCC(=O)NC3=CC=CC=C3)SC(=S)N2C4=CC=CC=C4
InChI
InChI=1S/C20H16N4OS3/c1-13-21-18-17(28-20(26)24(18)15-10-6-3-7-11-15)19(22-13)27-12-16(25)23-14-8-4-2-5-9-14/h2-11H,12H2,1H3,(H,23,25)
InChIKey
IGQGBPZIWJFXMC-UHFFFAOYSA-N
Compound name
2-[(5-methyl-3-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.0486 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.05588 191.7
[M+Na]+ 447.03782 203.9
[M-H]- 423.04132 198.5
[M+NH4]+ 442.08242 201.9
[M+K]+ 463.01176 193.2
[M+H-H2O]+ 407.04586 184.7
[M+HCOO]- 469.04680 198.9
[M+CH3COO]- 483.06245 200.9
[M+Na-2H]- 445.02327 193.3
[M]+ 424.04805 196.1
[M]- 424.04915 196.1
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.