CID 1970722

500143-77-1

Structural Information

Molecular Formula
C19H19BrN2OS2
SMILES
CCN1C(=O)C2=C(N=C1SCC3=CC=C(C=C3)Br)SC4=C2CCCC4
InChI
InChI=1S/C19H19BrN2OS2/c1-2-22-18(23)16-14-5-3-4-6-15(14)25-17(16)21-19(22)24-11-12-7-9-13(20)10-8-12/h7-10H,2-6,11H2,1H3
InChIKey
SASNIDMHXDZVDT-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-3-ethyl-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

434.0122 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.01948 175.5
[M+Na]+ 457.00142 190.4
[M-H]- 433.00492 184.4
[M+NH4]+ 452.04602 192.6
[M+K]+ 472.97536 176.1
[M+H-H2O]+ 417.00946 176.4
[M+HCOO]- 479.01040 184.1
[M+CH3COO]- 493.02605 188.6
[M+Na-2H]- 454.98687 178.7
[M]+ 434.01165 199.2
[M]- 434.01275 199.2
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.