CID 4597426

3-(4-bromophenyl)-2-{[2-(2-naphthyl)-2-oxoethyl]sulfanyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C28H21BrN2O2S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)C5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C28H21BrN2O2S2/c29-20-11-13-21(14-12-20)31-27(33)25-22-7-3-4-8-24(22)35-26(25)30-28(31)34-16-23(32)19-10-9-17-5-1-2-6-18(17)15-19/h1-2,5-6,9-15H,3-4,7-8,16H2
InChIKey
SUJUFYOQLXYMGQ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-2-(2-naphthalen-2-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.02277 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.03005 208.8
[M+Na]+ 583.01199 221.3
[M-H]- 559.01549 220.1
[M+NH4]+ 578.05659 220.5
[M+K]+ 598.98593 207.6
[M+H-H2O]+ 543.02003 208.4
[M+HCOO]- 605.02097 214.8
[M+CH3COO]- 619.03662 218.8
[M+Na-2H]- 580.99744 211.7
[M]+ 560.02222 231.3
[M]- 560.02332 231.3
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.