CID 708730

4-chloro-5-phenylthieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C12H7ClN2S
SMILES
C1=CC=C(C=C1)C2=CSC3=C2C(=NC=N3)Cl
InChI
InChI=1S/C12H7ClN2S/c13-11-10-9(8-4-2-1-3-5-8)6-16-12(10)15-7-14-11/h1-7H
InChIKey
WONOKVSIDWOIGC-UHFFFAOYSA-N
Compound name
4-chloro-5-phenylthieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

70
Patents

246.00185 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.00913 148.7
[M+Na]+ 268.99107 162.2
[M-H]- 244.99457 155.0
[M+NH4]+ 264.03567 168.2
[M+K]+ 284.96501 155.6
[M+H-H2O]+ 228.99911 142.0
[M+HCOO]- 291.00005 163.7
[M+CH3COO]- 305.01570 162.7
[M+Na-2H]- 266.97652 153.9
[M]+ 246.00130 154.4
[M]- 246.00240 154.4
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