CID 477446

2-(3-methyl-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula
C14H12N2S
SMILES
CC1=CC(=CC=C1)CSC2=NC=CC(=C2)C#N
InChI
InChI=1S/C14H12N2S/c1-11-3-2-4-13(7-11)10-17-14-8-12(9-15)5-6-16-14/h2-8H,10H2,1H3
InChIKey
YZCNDFKVVUVIIW-UHFFFAOYSA-N
Compound name
2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.07211 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07939 156.9
[M+Na]+ 263.06133 168.1
[M-H]- 239.06483 161.7
[M+NH4]+ 258.10593 172.2
[M+K]+ 279.03527 162.1
[M+H-H2O]+ 223.06937 142.8
[M+HCOO]- 285.07031 171.4
[M+CH3COO]- 299.08596 167.8
[M+Na-2H]- 261.04678 159.8
[M]+ 240.07156 154.0
[M]- 240.07266 154.0
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.