CID 165948298

4-chloro-2-(chloromethyl)-6-phenylthieno[3,2-d]pyrimidine

Structural Information

Molecular Formula
C13H8Cl2N2S
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)C(=NC(=N3)CCl)Cl
InChI
InChI=1S/C13H8Cl2N2S/c14-7-11-16-9-6-10(8-4-2-1-3-5-8)18-12(9)13(15)17-11/h1-6H,7H2
InChIKey
KELXZBBWUCDLSD-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)-6-phenylthieno[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.97852 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.98580 159.7
[M+Na]+ 316.96774 173.6
[M-H]- 292.97124 165.3
[M+NH4]+ 312.01234 177.8
[M+K]+ 332.94168 165.9
[M+H-H2O]+ 276.97578 153.2
[M+HCOO]- 338.97672 169.0
[M+CH3COO]- 352.99237 172.6
[M+Na-2H]- 314.95319 162.8
[M]+ 293.97797 166.9
[M]- 293.97907 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.