CID 2737242

3-pyridyl isothiocyanate

Structural Information

Molecular Formula
C6H4N2S
SMILES
C1=CC(=CN=C1)N=C=S
InChI
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H
InChIKey
VMSZFBSYWXMXRF-UHFFFAOYSA-N
Compound name
3-isothiocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

886
Patents

136.00952 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.016796 122.4
[M+Na]+ 158.998738 131.8
[M-H]- 135.002244 126.6
[M+NH4]+ 154.043343 143.9
[M+K]+ 174.972678 129.2
[M+H-H2O]+ 119.006780 116.0
[M+HCOO]- 181.007721 144.3
[M+CH3COO]- 195.023371 173.8
[M+Na-2H]- 156.984186 129.6
[M]+ 136.00897142 123.5
[M]- 136.01006858 123.5
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