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

61
Patents

246.00185 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.009126 148.7
[M+Na]+ 268.991068 162.2
[M-H]- 244.994574 155.0
[M+NH4]+ 264.035673 168.2
[M+K]+ 284.965008 155.6
[M+H-H2O]+ 228.999110 142.0
[M+HCOO]- 291.000051 163.7
[M+CH3COO]- 305.015701 162.7
[M+Na-2H]- 266.976516 153.9
[M]+ 246.00130142 154.4
[M]- 246.00239858 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