CID 477438

2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carbonitrile

Structural Information

Molecular Formula
C13H9ClN2S
SMILES
C1=CC=C(C(=C1)CSC2=NC=CC(=C2)C#N)Cl
InChI
InChI=1S/C13H9ClN2S/c14-12-4-2-1-3-11(12)9-17-13-7-10(8-15)5-6-16-13/h1-7H,9H2
InChIKey
FNDFMQBILFXGDT-UHFFFAOYSA-N
Compound name
2-[(2-chlorophenyl)methylsulfanyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.0175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02478 158.6
[M+Na]+ 283.00672 171.0
[M-H]- 259.01022 163.5
[M+NH4]+ 278.05132 174.0
[M+K]+ 298.98066 163.6
[M+H-H2O]+ 243.01476 145.4
[M+HCOO]- 305.01570 169.3
[M+CH3COO]- 319.03135 169.6
[M+Na-2H]- 280.99217 161.6
[M]+ 260.01695 157.2
[M]- 260.01805 157.2
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

No patent data available for this compound.