CID 490035

Thiazolo[4,5-d]pyrimidin-7(6h)-one, 6-ethyl-2,3-dihydro-3-methyl-5-[[2-(4-methylphenyl)-2-oxoethyl]thio]-2-thioxo-

Structural Information

Molecular Formula
C17H17N3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)C)N(C(=S)S2)C
InChI
InChI=1S/C17H17N3O2S3/c1-4-20-15(22)13-14(19(3)17(23)25-13)18-16(20)24-9-12(21)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKey
JSUVMLZOQWSTET-UHFFFAOYSA-N
Compound name
6-ethyl-3-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.04828 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.05556 184.4
[M+Na]+ 414.03750 198.0
[M-H]- 390.04100 188.8
[M+NH4]+ 409.08210 196.7
[M+K]+ 430.01144 188.5
[M+H-H2O]+ 374.04554 178.5
[M+HCOO]- 436.04648 189.9
[M+CH3COO]- 450.06213 194.5
[M+Na-2H]- 412.02295 182.2
[M]+ 391.04773 192.2
[M]- 391.04883 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.