CID 477447

2-(4-methyl-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula
C14H12N2S
SMILES
CC1=CC=C(C=C1)CSC2=NC=CC(=C2)C#N
InChI
InChI=1S/C14H12N2S/c1-11-2-4-12(5-3-11)10-17-14-8-13(9-15)6-7-16-14/h2-8H,10H2,1H3
InChIKey
UHNGCFZXECEDBI-UHFFFAOYSA-N
Compound name
2-[(4-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]+ 241.079386 156.9
[M+Na]+ 263.061328 168.1
[M-H]- 239.064834 161.7
[M+NH4]+ 258.105933 172.2
[M+K]+ 279.035268 162.1
[M+H-H2O]+ 223.069370 142.8
[M+HCOO]- 285.070311 171.4
[M+CH3COO]- 299.085961 167.8
[M+Na-2H]- 261.046776 159.8
[M]+ 240.07156142 154.0
[M]- 240.07265858 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.