CID 4962466

2-[2-(4-bromophenyl)vinyl]-4-chloro-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C18H14BrClN2S
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N=C3Cl)C=CC4=CC=C(C=C4)Br
InChI
InChI=1S/C18H14BrClN2S/c19-12-8-5-11(6-9-12)7-10-15-21-17(20)16-13-3-1-2-4-14(13)23-18(16)22-15/h5-10H,1-4H2
InChIKey
HPUOTMIPOSAUMP-UHFFFAOYSA-N
Compound name
2-[2-(4-bromophenyl)ethenyl]-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.97495 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.98223 175.0
[M+Na]+ 426.96417 182.5
[M+NH4]+ 422.00877 181.8
[M+K]+ 442.93811 178.2
[M-H]- 402.96767 178.6
[M+Na-2H]- 424.94962 179.7
[M]+ 403.97440 176.9
[M]- 403.97550 176.9
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.