CID 485165

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

Structural Information

Molecular Formula
C21H16BrN3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C21H16BrN3O2S3/c1-2-24-19(27)17-18(25(21(28)30-17)15-6-4-3-5-7-15)23-20(24)29-12-16(26)13-8-10-14(22)11-9-13/h3-11H,2,12H2,1H3
InChIKey
BNYKNXSTRKLJMV-UHFFFAOYSA-N
Compound name
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-ethyl-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

516.9588 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.96608 181.6
[M+Na]+ 539.94802 198.1
[M-H]- 515.95152 191.5
[M+NH4]+ 534.99262 193.3
[M+K]+ 555.92196 181.6
[M+H-H2O]+ 499.95606 182.7
[M+HCOO]- 561.95700 187.2
[M+CH3COO]- 575.97265 193.8
[M+Na-2H]- 537.93347 184.4
[M]+ 516.95825 206.1
[M]- 516.95935 206.1
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.