CID 708734

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

Structural Information

Molecular Formula
C13H9ClN2OS
SMILES
COC1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C13H9ClN2OS/c1-17-9-4-2-8(3-5-9)10-6-18-13-11(10)12(14)15-7-16-13/h2-7H,1H3
InChIKey
MZBKUNFWNKYKSK-UHFFFAOYSA-N
Compound name
4-chloro-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

276.01242 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01970 156.8
[M+Na]+ 299.00164 170.5
[M-H]- 275.00514 163.4
[M+NH4]+ 294.04624 175.4
[M+K]+ 314.97558 164.2
[M+H-H2O]+ 259.00968 150.0
[M+HCOO]- 321.01062 171.7
[M+CH3COO]- 335.02627 170.6
[M+Na-2H]- 296.98709 161.0
[M]+ 276.01187 164.7
[M]- 276.01297 164.7
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