CID 490034

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

Structural Information

Molecular Formula
C16H14BrN3O2S3
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=S)S2)C
InChI
InChI=1S/C16H14BrN3O2S3/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
BXTLOAWVFXJACR-UHFFFAOYSA-N
Compound name
5-[2-(4-bromophenyl)-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

454.94315 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.95043 164.5
[M+Na]+ 477.93237 181.8
[M-H]- 453.93587 171.9
[M+NH4]+ 472.97697 178.8
[M+K]+ 493.90631 165.5
[M+H-H2O]+ 437.94041 166.0
[M+HCOO]- 499.94135 169.8
[M+CH3COO]- 513.95700 177.8
[M+Na-2H]- 475.91782 167.0
[M]+ 454.94260 189.7
[M]- 454.94370 189.7
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.