CID 501238

3-pyridinecarbonitrile, 2-[(phenylmethyl)thio]-

Structural Information

Molecular Formula
C13H10N2S
SMILES
C1=CC=C(C=C1)CSC2=C(C=CC=N2)C#N
InChI
InChI=1S/C13H10N2S/c14-9-12-7-4-8-15-13(12)16-10-11-5-2-1-3-6-11/h1-8H,10H2
InChIKey
XMKZNELJNRWNDM-UHFFFAOYSA-N
Compound name
2-benzylsulfanylpyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

226.05647 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06375 153.0
[M+Na]+ 249.04569 164.0
[M-H]- 225.04919 157.7
[M+NH4]+ 244.09029 168.6
[M+K]+ 265.01963 158.0
[M+H-H2O]+ 209.05373 139.0
[M+HCOO]- 271.05467 167.9
[M+CH3COO]- 285.07032 164.1
[M+Na-2H]- 247.03114 157.1
[M]+ 226.05592 149.5
[M]- 226.05702 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe