CID 507173

4-chloro-2-ethylsulfanyl-6-(2-thienyl)pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C11H8ClN3S2
SMILES
CCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C11H8ClN3S2/c1-2-16-11-14-9(8-4-3-5-17-8)7(6-13)10(12)15-11/h3-5H,2H2,1H3
InChIKey
NBKHFOZUSBMXJY-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.9848 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.99208 163.0
[M+Na]+ 303.97402 177.1
[M-H]- 279.97752 167.7
[M+NH4]+ 299.01862 178.9
[M+K]+ 319.94796 170.5
[M+H-H2O]+ 263.98206 150.3
[M+HCOO]- 325.98300 168.7
[M+CH3COO]- 339.99865 173.8
[M+Na-2H]- 301.95947 161.7
[M]+ 280.98425 163.3
[M]- 280.98535 163.3
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

No patent data available for this compound.