CID 708755

4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C12H6Cl2N2S
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=NC=N3)Cl)Cl
InChI
InChI=1S/C12H6Cl2N2S/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(14)15-6-16-12/h1-6H
InChIKey
QDMQHIKVIOWCGY-UHFFFAOYSA-N
Compound name
4-chloro-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

52
Patents

279.96286 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.97014 155.2
[M+Na]+ 302.95208 169.5
[M-H]- 278.95558 161.0
[M+NH4]+ 297.99668 173.9
[M+K]+ 318.92602 162.1
[M+H-H2O]+ 262.96012 149.0
[M+HCOO]- 324.96106 164.9
[M+CH3COO]- 338.97671 168.6
[M+Na-2H]- 300.93753 158.9
[M]+ 279.96231 162.2
[M]- 279.96341 162.2
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

patents stripe