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

879
Patents

136.00952 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.01680 122.4
[M+Na]+ 158.99874 131.8
[M-H]- 135.00224 126.6
[M+NH4]+ 154.04334 143.9
[M+K]+ 174.97268 129.2
[M+H-H2O]+ 119.00678 116.0
[M+HCOO]- 181.00772 144.3
[M+CH3COO]- 195.02337 173.8
[M+Na-2H]- 156.98419 129.6
[M]+ 136.00897 123.5
[M]- 136.01007 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.