CID 12225260

4-chloro-2-ethylthieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C8H7ClN2S
SMILES
CCC1=NC2=C(C=CS2)C(=N1)Cl
InChI
InChI=1S/C8H7ClN2S/c1-2-6-10-7(9)5-3-4-12-8(5)11-6/h3-4H,2H2,1H3
InChIKey
PKCDEKLEICRQKQ-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylthieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

198.00185 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.009126 135.9
[M+Na]+ 220.991068 149.5
[M-H]- 196.994574 139.1
[M+NH4]+ 216.035673 157.8
[M+K]+ 236.965008 144.5
[M+H-H2O]+ 180.999110 130.5
[M+HCOO]- 243.000051 150.6
[M+CH3COO]- 257.015701 150.6
[M+Na-2H]- 218.976516 140.8
[M]+ 198.00130142 142.4
[M]- 198.00239858 142.4
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