CID 492834

Schembl6639520

Structural Information

Molecular Formula
C12H10ClN5S
SMILES
CC(C1=NC=CC(=C1)C#N)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H10ClN5S/c1-7(9-4-8(6-14)2-3-16-9)19-12-17-10(13)5-11(15)18-12/h2-5,7H,1H3,(H2,15,17,18)
InChIKey
VFVZRXFLYNRWMA-UHFFFAOYSA-N
Compound name
2-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

291.03455 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04183 164.3
[M+Na]+ 314.02377 175.6
[M-H]- 290.02727 165.8
[M+NH4]+ 309.06837 175.3
[M+K]+ 329.99771 169.3
[M+H-H2O]+ 274.03181 149.3
[M+HCOO]- 336.03275 171.8
[M+CH3COO]- 350.04840 173.3
[M+Na-2H]- 312.00922 165.7
[M]+ 291.03400 161.2
[M]- 291.03510 161.2
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

patents stripe