CID 490033

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

Structural Information

Molecular Formula
C16H14ClN3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Cl)N(C(=S)S2)C
InChI
InChI=1S/C16H14ClN3O2S3/c1-3-20-14(22)12-13(19(2)16(23)25-12)18-15(20)24-8-11(21)9-4-6-10(17)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
JVQLWVVBVIBZNL-UHFFFAOYSA-N
Compound name
5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-ethyl-3-methyl-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

410.99368 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.00096 185.7
[M+Na]+ 433.98290 199.9
[M-H]- 409.98640 190.5
[M+NH4]+ 429.02750 198.1
[M+K]+ 449.95684 190.0
[M+H-H2O]+ 393.99094 180.7
[M+HCOO]- 455.99188 187.1
[M+CH3COO]- 470.00753 195.8
[M+Na-2H]- 431.96835 183.6
[M]+ 410.99313 194.8
[M]- 410.99423 194.8
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.