CID 4962466

851169-47-6

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 177.6
[M+Na]+ 426.96417 192.8
[M-H]- 402.96767 186.6
[M+NH4]+ 422.00877 196.1
[M+K]+ 442.93811 177.6
[M+H-H2O]+ 386.97221 177.8
[M+HCOO]- 448.97315 186.5
[M+CH3COO]- 462.98880 190.9
[M+Na-2H]- 424.94962 181.4
[M]+ 403.97440 200.1
[M]- 403.97550 200.1
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.