CID 2737242

3-isothiocyanatopyridine

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

772
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 124.7
[M+Na]+ 158.99874 137.9
[M+NH4]+ 154.04334 134.3
[M+K]+ 174.97268 128.6
[M-H]- 135.00224 127.9
[M+Na-2H]- 156.98419 132.9
[M]+ 136.00897 127.9
[M]- 136.01007 127.9
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