CID 507185

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

Structural Information

Molecular Formula
C11H8ClN3OS
SMILES
CCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CO2
InChI
InChI=1S/C11H8ClN3OS/c1-2-17-11-14-9(8-4-3-5-16-8)7(6-13)10(12)15-11/h3-5H,2H2,1H3
InChIKey
RXFUAPCGAMYWNC-UHFFFAOYSA-N
Compound name
4-chloro-2-ethylsulfanyl-6-(furan-2-yl)pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.00766 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.01494 156.6
[M+Na]+ 287.99688 170.2
[M-H]- 264.00038 161.1
[M+NH4]+ 283.04148 171.2
[M+K]+ 303.97082 165.4
[M+H-H2O]+ 248.00492 142.8
[M+HCOO]- 310.00586 166.7
[M+CH3COO]- 324.02151 168.0
[M+Na-2H]- 285.98233 158.0
[M]+ 265.00711 157.5
[M]- 265.00821 157.5
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.