CID 18770580

2-chloro-5-isothiocyanatopyridine

Structural Information

Molecular Formula
C6H3ClN2S
SMILES
C1=CC(=NC=C1N=C=S)Cl
InChI
InChI=1S/C6H3ClN2S/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
InChIKey
APGZUQNKMJHXSH-UHFFFAOYSA-N
Compound name
2-chloro-5-isothiocyanatopyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

169.97055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.977826 128.5
[M+Na]+ 192.959768 139.3
[M-H]- 168.963274 132.9
[M+NH4]+ 188.004373 149.7
[M+K]+ 208.933708 134.9
[M+H-H2O]+ 152.967810 123.1
[M+HCOO]- 214.968751 145.7
[M+CH3COO]- 228.984401 178.7
[M+Na-2H]- 190.945216 134.5
[M]+ 169.97000142 131.7
[M]- 169.97109858 131.7
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

patents stripe