CID 20094142

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

Structural Information

Molecular Formula
C7H4Cl2N2S
SMILES
C1=CSC2=C1N=C(N=C2Cl)CCl
InChI
InChI=1S/C7H4Cl2N2S/c8-3-5-10-4-1-2-12-6(4)7(9)11-5/h1-2H,3H2
InChIKey
LZDCMEOZULXJHX-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)thieno[3,2-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

217.94722 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.95450 137.6
[M+Na]+ 240.93644 151.6
[M-H]- 216.93994 140.2
[M+NH4]+ 235.98104 158.9
[M+K]+ 256.91038 145.9
[M+H-H2O]+ 200.94448 132.8
[M+HCOO]- 262.94542 147.3
[M+CH3COO]- 276.96107 151.8
[M+Na-2H]- 238.92189 142.1
[M]+ 217.94667 144.4
[M]- 217.94777 144.4
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

patents stripe