CID 507174

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

Structural Information

Molecular Formula
C12H10ClN3S2
SMILES
CCCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C12H10ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h3-4,6H,2,5H2,1H3
InChIKey
ZHFMKUAUODJJRC-UHFFFAOYSA-N
Compound name
4-chloro-2-propylsulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.00046 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.00774 166.5
[M+Na]+ 317.98968 180.2
[M-H]- 293.99318 171.1
[M+NH4]+ 313.03428 181.9
[M+K]+ 333.96362 173.4
[M+H-H2O]+ 277.99772 153.7
[M+HCOO]- 339.99866 172.0
[M+CH3COO]- 354.01431 177.0
[M+Na-2H]- 315.97513 164.9
[M]+ 294.99991 167.1
[M]- 295.00101 167.1
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.