CID 507177

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

Structural Information

Molecular Formula
C13H12ClN3S2
SMILES
CC(C)CSC1=NC(=C(C(=N1)Cl)C#N)C2=CC=CS2
InChI
InChI=1S/C13H12ClN3S2/c1-8(2)7-19-13-16-11(10-4-3-5-18-10)9(6-15)12(14)17-13/h3-5,8H,7H2,1-2H3
InChIKey
AMJQSYPVYIMFFG-UHFFFAOYSA-N
Compound name
4-chloro-2-(2-methylpropylsulfanyl)-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 171.0
[M+Na]+ 332.00532 183.8
[M-H]- 308.00882 175.4
[M+NH4]+ 327.04992 185.8
[M+K]+ 347.97926 177.3
[M+H-H2O]+ 292.01336 158.1
[M+HCOO]- 354.01430 175.2
[M+CH3COO]- 368.02995 180.9
[M+Na-2H]- 329.99077 168.1
[M]+ 309.01555 171.4
[M]- 309.01665 171.4
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.