CID 485163

2,3-dihydro-3-phenyl-5-(benzoylmethyl)thio-6-ethyl-2-thioxothiazolo[4,5-d]pyrimidine-7(6h)-one

Structural Information

Molecular Formula
C21H17N3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=CC=C3)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C21H17N3O2S3/c1-2-23-19(26)17-18(24(21(27)29-17)15-11-7-4-8-12-15)22-20(23)28-13-16(25)14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKey
YUYNCVQQMSWRKR-UHFFFAOYSA-N
Compound name
6-ethyl-5-phenacylsulfanyl-3-phenyl-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

439.04828 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.05556 197.9
[M+Na]+ 462.03750 210.9
[M-H]- 438.04100 204.9
[M+NH4]+ 457.08210 207.7
[M+K]+ 478.01144 200.3
[M+H-H2O]+ 422.04554 190.9
[M+HCOO]- 484.04648 204.0
[M+CH3COO]- 498.06213 207.0
[M+Na-2H]- 460.02295 197.2
[M]+ 439.04773 204.1
[M]- 439.04883 204.1
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.