CID 938877

5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C12H6BrClN2S
SMILES
C1=CC(=CC=C1C2=CSC3=C2C(=NC=N3)Cl)Br
InChI
InChI=1S/C12H6BrClN2S/c13-8-3-1-7(2-4-8)9-5-17-12-10(9)11(14)15-6-16-12/h1-6H
InChIKey
TYMAQOZPKMPEEI-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-4-chlorothieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

323.91235 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.91963 151.1
[M+Na]+ 346.90157 168.7
[M-H]- 322.90507 160.5
[M+NH4]+ 341.94617 171.9
[M+K]+ 362.87551 154.6
[M+H-H2O]+ 306.90961 152.0
[M+HCOO]- 368.91055 164.6
[M+CH3COO]- 382.92620 167.2
[M+Na-2H]- 344.88702 157.8
[M]+ 323.91180 175.8
[M]- 323.91290 175.8
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