CID 492836

2-pyridineacetonitrile, a-[(4-amino-6-chloro-2-pyrimidinyl)thio]-4-ethyl-

Structural Information

Molecular Formula
C13H12ClN5S
SMILES
CCC1=CC(=NC=C1)C(C#N)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H12ClN5S/c1-2-8-3-4-17-9(5-8)10(7-15)20-13-18-11(14)6-12(16)19-13/h3-6,10H,2H2,1H3,(H2,16,18,19)
InChIKey
NJVXNKCYCLWZFC-UHFFFAOYSA-N
Compound name
2-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-2-(4-ethylpyridin-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.0502 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05748 167.9
[M+Na]+ 328.03942 178.8
[M-H]- 304.04292 169.2
[M+NH4]+ 323.08402 178.4
[M+K]+ 344.01336 172.3
[M+H-H2O]+ 288.04746 152.7
[M+HCOO]- 350.04840 175.2
[M+CH3COO]- 364.06405 176.5
[M+Na-2H]- 326.02487 168.9
[M]+ 305.04965 165.1
[M]- 305.05075 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.