CID 6478615

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

Structural Information

Molecular Formula
C12H8ClN3S2
SMILES
C/C=C/SC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C12H8ClN3S2/c1-2-5-18-12-15-10(9-4-3-6-17-9)8(7-14)11(13)16-12/h2-6H,1H3/b5-2+
InChIKey
QPRMLWWMFRFWGY-GORDUTHDSA-N
Compound name
4-chloro-2-[(E)-prop-1-enyl]sulfanyl-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.9848 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.99208 168.1
[M+Na]+ 315.97402 182.1
[M-H]- 291.97752 172.7
[M+NH4]+ 311.01862 183.5
[M+K]+ 331.94796 174.8
[M+H-H2O]+ 275.98206 155.3
[M+HCOO]- 337.98300 173.7
[M+CH3COO]- 351.99865 178.5
[M+Na-2H]- 313.95947 166.2
[M]+ 292.98425 168.0
[M]- 292.98535 168.0
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.