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

36
Patents

169.97055 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.97783 128.5
[M+Na]+ 192.95977 139.3
[M-H]- 168.96327 132.9
[M+NH4]+ 188.00437 149.7
[M+K]+ 208.93371 134.9
[M+H-H2O]+ 152.96781 123.1
[M+HCOO]- 214.96875 145.7
[M+CH3COO]- 228.98440 178.7
[M+Na-2H]- 190.94522 134.5
[M]+ 169.97000 131.7
[M]- 169.97110 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