CID 3012539

4-(1-naphthylmethylsulfanyl)pyridine-2-carbonitrile

Structural Information

Molecular Formula
C17H12N2S
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=CC(=NC=C3)C#N
InChI
InChI=1S/C17H12N2S/c18-11-15-10-16(8-9-19-15)20-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-10H,12H2
InChIKey
RXCAMMSOLJTMQZ-UHFFFAOYSA-N
Compound name
4-(naphthalen-1-ylmethylsulfanyl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0721 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07938 168.1
[M+Na]+ 299.06132 180.0
[M-H]- 275.06482 173.1
[M+NH4]+ 294.10592 182.8
[M+K]+ 315.03526 171.3
[M+H-H2O]+ 259.06936 153.7
[M+HCOO]- 321.07030 181.6
[M+CH3COO]- 335.08595 178.2
[M+Na-2H]- 297.04677 172.5
[M]+ 276.07155 165.0
[M]- 276.07265 165.0
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.