CID 507176

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

Structural Information

Molecular Formula
C13H12ClN3S2
SMILES
CCCCSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C13H12ClN3S2/c1-2-3-6-19-13-16-11(10-5-4-7-18-10)9(8-15)12(14)17-13/h4-5,7H,2-3,6H2,1H3
InChIKey
VYVIGQQGLQRHSZ-UHFFFAOYSA-N
Compound name
2-butylsulfanyl-4-chloro-6-thiophen-2-ylpyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.0161 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02338 170.0
[M+Na]+ 332.00532 183.3
[M-H]- 308.00882 174.4
[M+NH4]+ 327.04992 184.9
[M+K]+ 347.97926 176.4
[M+H-H2O]+ 292.01336 157.0
[M+HCOO]- 354.01430 175.3
[M+CH3COO]- 368.02995 180.2
[M+Na-2H]- 329.99077 168.1
[M]+ 309.01555 170.9
[M]- 309.01665 170.9
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.