CID 485161

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

Structural Information

Molecular Formula
C20H14BrN3O2S3
SMILES
CN1C(=O)C2=C(N=C1SCC(=O)C3=CC=C(C=C3)Br)N(C(=S)S2)C4=CC=CC=C4
InChI
InChI=1S/C20H14BrN3O2S3/c1-23-18(26)16-17(24(20(27)29-16)14-5-3-2-4-6-14)22-19(23)28-11-15(25)12-7-9-13(21)10-8-12/h2-10H,11H2,1H3
InChIKey
LJUPXESBZUANET-UHFFFAOYSA-N
Compound name
5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-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

502.94315 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.95043 177.9
[M+Na]+ 525.93237 194.9
[M-H]- 501.93587 188.0
[M+NH4]+ 520.97697 190.1
[M+K]+ 541.90631 178.5
[M+H-H2O]+ 485.94041 179.2
[M+HCOO]- 547.94135 183.8
[M+CH3COO]- 561.95700 190.5
[M+Na-2H]- 523.91782 181.1
[M]+ 502.94260 202.1
[M]- 502.94370 202.1
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.