CID 28402293

3-[(pyridin-2-ylsulfanyl)methyl]aniline

Structural Information

Molecular Formula
C12H12N2S
SMILES
C1=CC=NC(=C1)SCC2=CC(=CC=C2)N
InChI
InChI=1S/C12H12N2S/c13-11-5-3-4-10(8-11)9-15-12-6-1-2-7-14-12/h1-8H,9,13H2
InChIKey
WHWVLAXMWKZUPO-UHFFFAOYSA-N
Compound name
3-(pyridin-2-ylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.07211 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07939 144.7
[M+Na]+ 239.06133 153.0
[M-H]- 215.06483 149.9
[M+NH4]+ 234.10593 162.0
[M+K]+ 255.03527 147.7
[M+H-H2O]+ 199.06937 137.1
[M+HCOO]- 261.07031 163.9
[M+CH3COO]- 275.08596 157.3
[M+Na-2H]- 237.04678 149.7
[M]+ 216.07156 144.6
[M]- 216.07266 144.6
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.