CID 492772

2-[(4-amino-6-chloro-pyrimidin-2-yl)sulfanylmethyl]pyridine-4-carbonitrile

Structural Information

Molecular Formula
C11H8ClN5S
SMILES
C1=CN=C(C=C1C#N)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H8ClN5S/c12-9-4-10(14)17-11(16-9)18-6-8-3-7(5-13)1-2-15-8/h1-4H,6H2,(H2,14,16,17)
InChIKey
IIIKIWLNNQYYDZ-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.0189 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.02618 159.8
[M+Na]+ 300.00812 171.8
[M-H]- 276.01162 161.3
[M+NH4]+ 295.05272 171.3
[M+K]+ 315.98206 165.2
[M+H-H2O]+ 260.01616 144.9
[M+HCOO]- 322.01710 168.5
[M+CH3COO]- 336.03275 169.3
[M+Na-2H]- 297.99357 162.6
[M]+ 277.01835 156.9
[M]- 277.01945 156.9
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.